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 2qmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.952 175.900 0.086 0.000 1.272 2 Y CA 0.000 58.190 58.100 0.150 0.000 1.940 2 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 3 S N 4.747 120.496 115.700 0.082 0.000 2.499 3 S HA 0.224 4.682 4.470 -0.021 0.000 0.275 3 S C -1.372 172.910 174.600 -0.530 0.000 1.257 3 S CA -1.303 56.776 58.200 -0.201 0.000 1.050 3 S CB 0.996 64.135 63.200 -0.102 0.000 0.937 3 S HN 0.085 nan 8.310 nan 0.000 0.490 4 P HA -0.058 nan 4.420 nan 0.000 0.230 4 P C -0.235 176.785 177.300 -0.466 0.000 1.158 4 P CA 0.557 62.704 63.100 -1.587 0.000 0.769 4 P CB -0.230 30.257 31.700 -2.023 0.000 0.807 5 N N -0.432 118.104 118.700 -0.272 0.000 2.741 5 N HA -0.093 4.634 4.740 -0.021 0.000 0.250 5 N C 0.133 175.698 175.510 0.091 0.000 1.115 5 N CA 1.443 54.464 53.050 -0.048 0.000 0.724 5 N CB -2.298 36.124 38.487 -0.109 0.000 1.090 5 N HN 0.413 nan 8.380 nan 0.000 0.558 6 T N -1.797 112.769 114.554 0.020 0.000 2.849 6 T HA 0.384 4.721 4.350 -0.021 0.000 0.284 6 T C 0.669 175.406 174.700 0.062 0.000 1.004 6 T CA -0.784 61.366 62.100 0.083 0.000 1.021 6 T CB 1.651 70.576 68.868 0.094 0.000 1.013 6 T HN 0.258 nan 8.240 nan 0.000 0.527 7 Q N 0.862 120.692 119.800 0.050 0.000 2.261 7 Q HA 0.249 4.576 4.340 -0.021 0.000 0.252 7 Q C -0.470 175.543 176.000 0.020 0.000 0.915 7 Q CA -1.107 54.713 55.803 0.029 0.000 0.915 7 Q CB 0.652 29.394 28.738 0.007 0.000 1.204 7 Q HN 0.458 nan 8.270 nan 0.000 0.421 8 Q N 1.015 120.823 119.800 0.014 0.000 2.859 8 Q HA -0.111 4.216 4.340 -0.021 0.000 0.364 8 Q C 0.874 176.876 176.000 0.003 0.000 1.067 8 Q CA 2.205 58.012 55.803 0.007 0.000 1.162 8 Q CB 0.210 28.951 28.738 0.004 0.000 1.023 8 Q HN 1.142 nan 8.270 nan 0.000 0.415 9 G N 3.024 111.824 108.800 -0.000 0.000 2.218 9 G HA2 -0.181 3.766 3.960 -0.021 0.000 0.216 9 G HA3 -0.181 3.766 3.960 -0.021 0.000 0.216 9 G C -0.137 174.755 174.900 -0.013 0.000 0.994 9 G CA -0.381 44.713 45.100 -0.011 0.000 0.637 9 G HN 0.431 nan 8.290 nan 0.000 0.505 10 R N 0.994 121.500 120.500 0.008 0.000 2.338 10 R HA 0.665 4.993 4.340 -0.021 0.000 0.317 10 R C 0.805 177.131 176.300 0.043 0.000 0.968 10 R CA 0.232 56.343 56.100 0.017 0.000 0.849 10 R CB 1.126 31.460 30.300 0.056 0.000 1.128 10 R HN 0.512 nan 8.270 nan 0.000 0.448 11 T N -2.832 111.716 114.554 -0.010 0.000 3.111 11 T HA 0.303 4.641 4.350 -0.021 0.000 0.284 11 T C 0.256 174.814 174.700 -0.237 0.000 0.983 11 T CA -0.229 61.869 62.100 -0.002 0.000 0.900 11 T CB 0.392 69.236 68.868 -0.039 0.000 1.132 11 T HN 0.257 nan 8.240 nan 0.000 0.531 12 S N 1.184 116.740 115.700 -0.241 0.000 2.618 12 S HA 0.817 5.274 4.470 -0.021 0.000 0.277 12 S C -1.090 173.434 174.600 -0.126 0.000 1.138 12 S CA -1.058 56.888 58.200 -0.424 0.000 0.844 12 S CB 1.808 64.806 63.200 -0.337 0.000 1.127 12 S HN 0.610 nan 8.310 nan 0.000 0.474 13 I N -0.845 119.646 120.570 -0.131 0.000 2.689 13 I HA 0.883 5.041 4.170 -0.021 0.000 0.299 13 I C -0.959 175.212 176.117 0.091 0.000 1.059 13 I CA -1.271 60.092 61.300 0.105 0.000 1.055 13 I CB 1.839 39.923 38.000 0.141 0.000 1.243 13 I HN 0.425 nan 8.210 nan 0.000 0.425 14 V N 1.141 121.127 119.914 0.121 0.000 2.547 14 V HA 0.442 4.549 4.120 -0.021 0.000 0.299 14 V C -0.384 175.717 176.094 0.011 0.000 1.040 14 V CA -0.523 61.790 62.300 0.022 0.000 0.913 14 V CB 1.169 32.875 31.823 -0.194 0.000 0.992 14 V HN 0.870 nan 8.190 nan 0.000 0.449 15 H N 5.036 124.054 119.070 -0.088 0.000 2.872 15 H HA 0.443 4.987 4.556 -0.020 0.000 0.273 15 H C -0.281 174.977 175.328 -0.118 0.000 1.205 15 H CA -1.200 54.821 56.048 -0.045 0.000 1.342 15 H CB 0.429 30.192 29.762 0.002 0.000 1.469 15 H HN 0.722 nan 8.280 nan 0.000 0.487 16 L N 6.718 127.806 121.223 -0.224 0.000 2.391 16 L HA 0.071 4.398 4.340 -0.021 0.000 0.249 16 L C 0.177 176.916 176.870 -0.218 0.000 1.308 16 L CA -0.547 53.864 54.840 -0.715 0.000 1.209 16 L CB -0.894 40.447 42.059 -1.197 0.000 1.401 16 L HN 0.451 nan 8.230 nan 0.000 0.416 17 F N 4.257 123.956 119.950 -0.418 0.000 2.539 17 F HA -0.047 4.468 4.527 -0.021 0.000 0.393 17 F C 1.311 177.351 175.800 0.400 0.000 1.032 17 F CA 0.285 58.139 58.000 -0.242 0.000 1.120 17 F CB -0.186 38.534 39.000 -0.467 0.000 1.014 17 F HN 0.492 nan 8.300 nan 0.000 0.546 18 E N 2.464 122.698 120.200 0.056 0.000 3.628 18 E HA -0.291 4.046 4.350 -0.021 0.000 0.309 18 E C -0.663 176.097 176.600 0.267 0.000 0.839 18 E CA 0.809 57.235 56.400 0.043 0.000 1.123 18 E CB -1.720 27.869 29.700 -0.184 0.000 1.568 18 E HN 0.629 nan 8.360 nan 0.000 0.440 19 W N 1.703 122.973 121.300 -0.050 0.000 2.202 19 W HA 0.251 4.899 4.660 -0.020 0.000 0.332 19 W C 1.501 177.895 176.519 -0.209 0.000 1.263 19 W CA -0.078 57.125 57.345 -0.237 0.000 1.223 19 W CB 0.319 29.635 29.460 -0.241 0.000 1.128 19 W HN -0.093 nan 8.180 nan 0.000 0.573 20 R N 1.595 122.050 120.500 -0.074 0.000 2.615 20 R HA 0.124 4.452 4.340 -0.021 0.000 0.270 20 R C 1.076 177.436 176.300 0.100 0.000 1.081 20 R CA -0.378 55.594 56.100 -0.213 0.000 1.154 20 R CB 0.575 30.765 30.300 -0.182 0.000 1.063 20 R HN 0.699 nan 8.270 nan 0.000 0.519 21 W N 0.516 121.858 121.300 0.071 0.000 2.358 21 W HA -0.209 4.439 4.660 -0.021 0.000 0.303 21 W C 2.025 178.547 176.519 0.006 0.000 1.208 21 W CA 0.462 57.832 57.345 0.042 0.000 1.274 21 W CB -0.334 29.166 29.460 0.067 0.000 1.138 21 W HN 0.450 nan 8.180 nan 0.000 0.515 22 V N -1.843 118.205 119.914 0.224 0.000 2.407 22 V HA -0.265 3.842 4.120 -0.021 0.000 0.248 22 V C 1.684 177.827 176.094 0.082 0.000 1.055 22 V CA 2.186 64.555 62.300 0.115 0.000 1.049 22 V CB -0.993 30.866 31.823 0.061 0.000 0.662 22 V HN 0.092 nan 8.190 nan 0.000 0.455 23 D N 0.656 121.095 120.400 0.065 0.000 2.117 23 D HA -0.057 4.570 4.640 -0.021 0.000 0.198 23 D C 2.234 178.662 176.300 0.213 0.000 0.982 23 D CA 1.963 55.988 54.000 0.041 0.000 0.828 23 D CB -0.037 40.668 40.800 -0.158 0.000 0.967 23 D HN 0.507 nan 8.370 nan 0.000 0.464 24 I N 1.377 122.113 120.570 0.277 0.000 2.252 24 I HA -0.223 3.935 4.170 -0.021 0.000 0.245 24 I C 2.618 178.773 176.117 0.063 0.000 1.102 24 I CA 0.693 62.105 61.300 0.187 0.000 1.385 24 I CB -0.262 37.831 38.000 0.155 0.000 1.064 24 I HN -0.100 nan 8.210 nan 0.000 0.414 25 A N 1.349 124.203 122.820 0.056 0.000 1.883 25 A HA -0.202 4.106 4.320 -0.021 0.000 0.217 25 A C 2.315 179.907 177.584 0.013 0.000 1.186 25 A CA 1.587 53.623 52.037 -0.002 0.000 0.624 25 A CB -0.936 18.068 19.000 0.007 0.000 0.822 25 A HN 0.371 nan 8.150 nan 0.000 0.444 26 L N -1.215 120.034 121.223 0.043 0.000 2.017 26 L HA -0.213 4.115 4.340 -0.021 0.000 0.208 26 L C 2.685 179.594 176.870 0.065 0.000 1.073 26 L CA 1.851 56.718 54.840 0.046 0.000 0.745 26 L CB -0.498 41.587 42.059 0.043 0.000 0.894 26 L HN 0.490 nan 8.230 nan 0.000 0.432 27 E N -0.425 119.834 120.200 0.098 0.000 2.118 27 E HA -0.223 4.114 4.350 -0.021 0.000 0.195 27 E C 2.261 178.888 176.600 0.046 0.000 0.992 27 E CA 1.568 58.034 56.400 0.110 0.000 0.804 27 E CB -0.181 29.600 29.700 0.136 0.000 0.741 27 E HN 0.446 nan 8.360 nan 0.000 0.458 28 c N 0.609 119.204 118.600 -0.008 0.000 2.432 28 c HA -0.110 4.447 4.570 -0.021 0.000 0.277 28 c C 2.339 176.428 174.090 -0.002 0.000 1.249 28 c CA 1.171 57.479 56.329 -0.034 0.000 1.725 28 c CB -0.916 41.548 42.510 -0.077 0.000 2.028 28 c HN 0.549 nan 8.230 nan 0.000 0.477 29 E N 0.669 120.872 120.200 0.006 0.000 2.047 29 E HA -0.202 4.135 4.350 -0.021 0.000 0.191 29 E C 2.348 178.971 176.600 0.040 0.000 0.987 29 E CA 1.211 57.620 56.400 0.015 0.000 0.799 29 E CB -0.327 29.381 29.700 0.013 0.000 0.752 29 E HN 0.711 nan 8.360 nan 0.000 0.449 30 R N -0.745 119.797 120.500 0.070 0.000 2.161 30 R HA -0.047 4.280 4.340 -0.021 0.000 0.213 30 R C 1.369 177.770 176.300 0.169 0.000 1.055 30 R CA 1.166 57.328 56.100 0.104 0.000 0.996 30 R CB -0.060 30.306 30.300 0.111 0.000 0.901 30 R HN 0.228 nan 8.270 nan 0.000 0.456 31 Y N 0.226 120.534 120.300 0.013 0.000 3.012 31 Y HA 0.268 4.805 4.550 -0.021 0.000 0.236 31 Y C 1.962 177.865 175.900 0.005 0.000 1.017 31 Y CA -0.154 57.955 58.100 0.015 0.000 1.364 31 Y CB 0.257 38.721 38.460 0.006 0.000 1.491 31 Y HN -0.187 nan 8.280 nan 0.000 0.435 32 L N 0.318 121.606 121.223 0.108 0.000 2.013 32 L HA -0.295 4.032 4.340 -0.021 0.000 0.212 32 L C 2.590 179.538 176.870 0.132 0.000 1.073 32 L CA 1.716 56.553 54.840 -0.006 0.000 0.753 32 L CB -1.069 40.921 42.059 -0.114 0.000 0.890 32 L HN 0.378 nan 8.230 nan 0.000 0.432 33 A N 0.634 123.489 122.820 0.059 0.000 1.835 33 A HA -0.113 4.195 4.320 -0.021 0.000 0.215 33 A C 0.181 177.787 177.584 0.036 0.000 1.199 33 A CA 1.813 53.878 52.037 0.046 0.000 0.615 33 A CB -1.989 17.018 19.000 0.011 0.000 0.838 33 A HN 0.347 nan 8.150 nan 0.000 0.444 34 P HA -0.147 nan 4.420 nan 0.000 0.219 34 P C 0.559 177.833 177.300 -0.044 0.000 1.146 34 P CA 1.114 64.197 63.100 -0.029 0.000 0.808 34 P CB -0.053 31.616 31.700 -0.050 0.000 0.779 35 K N -1.060 119.316 120.400 -0.040 0.000 2.404 35 K HA 0.181 4.488 4.320 -0.021 0.000 0.194 35 K C 1.296 177.956 176.600 0.101 0.000 1.023 35 K CA 0.565 56.856 56.287 0.007 0.000 1.094 35 K CB -0.584 31.914 32.500 -0.003 0.000 0.841 35 K HN 0.248 nan 8.250 nan 0.000 0.523 36 G N 1.954 110.822 108.800 0.113 0.000 2.212 36 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.255 36 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.255 36 G C -0.290 174.639 174.900 0.048 0.000 1.062 36 G CA -0.310 44.823 45.100 0.054 0.000 0.815 36 G HN 0.136 nan 8.290 nan 0.000 0.497 37 F N -0.037 119.918 119.950 0.008 0.000 2.375 37 F HA 0.550 5.064 4.527 -0.021 0.000 0.333 37 F C 1.764 177.580 175.800 0.027 0.000 1.104 37 F CA 0.631 58.645 58.000 0.023 0.000 1.149 37 F CB 1.444 40.467 39.000 0.038 0.000 1.190 37 F HN 0.014 nan 8.300 nan 0.000 0.533 38 G N 0.893 109.814 108.800 0.202 0.000 2.426 38 G HA2 0.409 4.357 3.960 -0.021 0.000 0.214 38 G HA3 0.409 4.357 3.960 -0.021 0.000 0.214 38 G C 0.423 175.458 174.900 0.225 0.000 1.156 38 G CA 0.662 45.875 45.100 0.189 0.000 0.802 38 G HN 1.011 nan 8.290 nan 0.000 0.534 39 G N -1.974 106.996 108.800 0.283 0.000 2.495 39 G HA2 0.452 4.400 3.960 -0.021 0.000 0.294 39 G HA3 0.452 4.400 3.960 -0.021 0.000 0.294 39 G C -2.176 172.866 174.900 0.236 0.000 1.397 39 G CA -0.339 44.922 45.100 0.267 0.000 0.790 39 G HN 0.435 nan 8.290 nan 0.000 0.486 40 V N 0.549 120.555 119.914 0.154 0.000 2.487 40 V HA 0.545 4.652 4.120 -0.021 0.000 0.298 40 V C -0.019 176.203 176.094 0.214 0.000 1.028 40 V CA -0.647 61.708 62.300 0.090 0.000 0.860 40 V CB 1.523 33.298 31.823 -0.080 0.000 0.991 40 V HN 0.883 nan 8.190 nan 0.000 0.427 41 Q N 4.273 124.218 119.800 0.242 0.000 2.322 41 Q HA 0.583 4.910 4.340 -0.021 0.000 0.256 41 Q C -0.617 175.553 176.000 0.283 0.000 0.960 41 Q CA -0.470 55.498 55.803 0.276 0.000 0.934 41 Q CB 1.661 30.504 28.738 0.174 0.000 1.200 41 Q HN 0.777 nan 8.270 nan 0.000 0.435 42 V N 1.429 121.497 119.914 0.257 0.000 2.837 42 V HA 0.563 4.670 4.120 -0.021 0.000 0.310 42 V C 0.118 176.463 176.094 0.419 0.000 1.059 42 V CA -0.851 61.661 62.300 0.355 0.000 1.004 42 V CB 1.633 33.627 31.823 0.285 0.000 1.045 42 V HN 0.775 nan 8.190 nan 0.000 0.465 43 S N 3.293 119.307 115.700 0.523 0.000 2.585 43 S HA 0.336 4.793 4.470 -0.021 0.000 0.273 43 S C -2.353 172.466 174.600 0.365 0.000 1.339 43 S CA -0.397 58.059 58.200 0.426 0.000 1.028 43 S CB 0.306 63.714 63.200 0.347 0.000 0.906 43 S HN 0.844 nan 8.310 nan 0.000 0.528 44 P HA -0.038 nan 4.420 nan 0.000 0.257 44 P C -1.876 175.562 177.300 0.230 0.000 1.153 44 P CA -0.443 62.728 63.100 0.119 0.000 0.762 44 P CB 0.061 31.698 31.700 -0.105 0.000 0.743 45 P HA -0.049 nan 4.420 nan 0.000 0.255 45 P C -0.162 177.220 177.300 0.136 0.000 1.248 45 P CA 0.581 63.840 63.100 0.265 0.000 0.807 45 P CB 0.209 31.759 31.700 -0.249 0.000 1.150 46 N N 0.644 119.401 118.700 0.095 0.000 2.508 46 N HA 0.043 4.770 4.740 -0.021 0.000 0.285 46 N C -0.189 175.282 175.510 -0.065 0.000 1.144 46 N CA -0.440 52.602 53.050 -0.012 0.000 0.978 46 N CB 1.314 39.699 38.487 -0.171 0.000 1.180 46 N HN -0.038 nan 8.380 nan 0.000 0.484 47 E N 0.486 120.628 120.200 -0.096 0.000 2.529 47 E HA -0.108 4.230 4.350 -0.021 0.000 0.259 47 E C -0.350 176.145 176.600 -0.175 0.000 0.966 47 E CA 0.091 56.419 56.400 -0.118 0.000 0.937 47 E CB 0.281 29.908 29.700 -0.121 0.000 0.923 47 E HN 0.746 nan 8.360 nan 0.000 0.468 48 N N 1.884 120.485 118.700 -0.166 0.000 2.701 48 N HA 0.250 4.978 4.740 -0.021 0.000 0.290 48 N C -0.983 174.395 175.510 -0.221 0.000 1.338 48 N CA -0.760 52.181 53.050 -0.182 0.000 0.799 48 N CB 0.989 39.396 38.487 -0.134 0.000 1.491 48 N HN 0.187 nan 8.380 nan 0.000 0.540 49 V N 0.348 120.141 119.914 -0.201 0.000 2.555 49 V HA 0.336 4.443 4.120 -0.021 0.000 0.286 49 V C 0.626 176.642 176.094 -0.131 0.000 1.044 49 V CA -0.593 61.603 62.300 -0.173 0.000 1.026 49 V CB 0.567 32.370 31.823 -0.033 0.000 0.981 49 V HN 0.833 nan 8.190 nan 0.000 0.480 50 A N 7.307 130.067 122.820 -0.099 0.000 2.415 50 A HA 0.587 4.895 4.320 -0.021 0.000 0.309 50 A C -0.197 177.196 177.584 -0.318 0.000 1.356 50 A CA -0.266 51.631 52.037 -0.233 0.000 0.998 50 A CB -0.429 18.517 19.000 -0.090 0.000 1.145 50 A HN 0.766 nan 8.150 nan 0.000 0.545 51 I N 2.129 122.434 120.570 -0.442 0.000 2.353 51 I HA 0.216 4.373 4.170 -0.021 0.000 0.293 51 I C -0.206 175.547 176.117 -0.607 0.000 0.992 51 I CA -0.126 60.967 61.300 -0.345 0.000 1.268 51 I CB 1.181 39.045 38.000 -0.226 0.000 1.387 51 I HN 0.752 nan 8.210 nan 0.000 0.478 52 Y N 3.402 123.670 120.300 -0.054 0.000 2.531 52 Y HA 0.229 4.766 4.550 -0.021 0.000 0.249 52 Y C 0.426 176.340 175.900 0.025 0.000 1.168 52 Y CA -0.424 57.697 58.100 0.034 0.000 1.226 52 Y CB 0.319 38.851 38.460 0.120 0.000 1.177 52 Y HN 0.517 nan 8.280 nan 0.000 0.527 53 N N 1.501 120.218 118.700 0.028 0.000 2.653 53 N HA 0.218 4.945 4.740 -0.021 0.000 0.261 53 N C -2.928 172.522 175.510 -0.099 0.000 1.216 53 N CA -1.516 51.511 53.050 -0.037 0.000 0.784 53 N CB 1.187 39.689 38.487 0.026 0.000 1.327 53 N HN -0.156 nan 8.380 nan 0.000 0.539 54 P HA 0.156 nan 4.420 nan 0.000 0.274 54 P C -0.522 176.561 177.300 -0.362 0.000 1.260 54 P CA -0.373 62.341 63.100 -0.644 0.000 0.793 54 P CB 0.595 31.282 31.700 -1.689 0.000 1.048 55 F N 2.237 121.978 119.950 -0.350 0.000 2.487 55 F HA 0.130 4.644 4.527 -0.020 0.000 0.364 55 F C 0.799 176.580 175.800 -0.032 0.000 1.126 55 F CA -0.121 57.840 58.000 -0.066 0.000 1.135 55 F CB -0.299 38.760 39.000 0.099 0.000 1.127 55 F HN 0.241 nan 8.300 nan 0.000 0.559 56 R N 2.682 122.676 120.500 -0.844 0.000 3.422 56 R HA -0.156 4.172 4.340 -0.021 0.000 0.267 56 R C -2.562 173.478 176.300 -0.434 0.000 1.074 56 R CA 0.489 56.121 56.100 -0.779 0.000 0.718 56 R CB -2.860 26.838 30.300 -1.004 0.000 1.157 56 R HN 0.456 nan 8.270 nan 0.000 0.440 57 P HA -0.109 nan 4.420 nan 0.000 0.268 57 P C 1.577 178.526 177.300 -0.586 0.000 1.208 57 P CA -0.127 62.632 63.100 -0.569 0.000 0.777 57 P CB 0.196 31.010 31.700 -1.477 0.000 0.875 58 W N 3.784 124.905 121.300 -0.298 0.000 2.374 58 W HA -0.109 4.538 4.660 -0.022 0.000 0.288 58 W C 1.713 178.319 176.519 0.144 0.000 1.218 58 W CA 0.773 58.097 57.345 -0.035 0.000 1.245 58 W CB -1.853 27.747 29.460 0.234 0.000 1.126 58 W HN 0.468 nan 8.180 nan 0.000 0.545 59 W N 3.356 124.111 121.300 -0.908 0.000 2.825 59 W HA 0.009 4.656 4.660 -0.021 0.000 0.243 59 W C 1.459 177.890 176.519 -0.147 0.000 1.293 59 W CA 0.886 57.816 57.345 -0.692 0.000 1.403 59 W CB -1.479 27.259 29.460 -1.203 0.000 1.134 59 W HN 0.216 nan 8.180 nan 0.000 0.666 60 E N 1.638 121.793 120.200 -0.075 0.000 2.472 60 E HA -0.117 4.221 4.350 -0.021 0.000 0.200 60 E C 1.687 178.296 176.600 0.015 0.000 1.046 60 E CA 0.576 56.974 56.400 -0.004 0.000 0.871 60 E CB -0.384 29.178 29.700 -0.230 0.000 0.806 60 E HN 0.283 nan 8.360 nan 0.000 0.533 61 R N -0.367 120.157 120.500 0.041 0.000 2.310 61 R HA 0.057 4.384 4.340 -0.021 0.000 0.202 61 R C 0.176 176.299 176.300 -0.295 0.000 0.933 61 R CA 0.362 56.392 56.100 -0.118 0.000 1.054 61 R CB 0.162 30.381 30.300 -0.135 0.000 0.985 61 R HN 0.295 nan 8.270 nan 0.000 0.489 62 Y N -0.032 120.379 120.300 0.186 0.000 2.720 62 Y HA 0.235 4.772 4.550 -0.022 0.000 0.277 62 Y C 0.261 176.311 175.900 0.251 0.000 1.144 62 Y CA -0.240 58.005 58.100 0.241 0.000 1.221 62 Y CB 0.722 39.359 38.460 0.295 0.000 1.163 62 Y HN -0.093 nan 8.280 nan 0.000 0.537 63 Q N 1.298 121.218 119.800 0.199 0.000 3.122 63 Q HA 0.328 4.656 4.340 -0.021 0.000 0.282 63 Q C -2.835 173.182 176.000 0.028 0.000 0.947 63 Q CA -2.253 53.647 55.803 0.162 0.000 0.812 63 Q CB 1.027 29.856 28.738 0.151 0.000 1.333 63 Q HN 0.032 nan 8.270 nan 0.000 0.430 64 P HA -0.075 nan 4.420 nan 0.000 0.267 64 P C -0.197 176.991 177.300 -0.186 0.000 1.200 64 P CA 0.149 63.151 63.100 -0.162 0.000 0.772 64 P CB 1.357 32.924 31.700 -0.222 0.000 0.855 65 V N 0.476 120.234 119.914 -0.259 0.000 3.371 65 V HA 0.119 4.226 4.120 -0.021 0.000 0.246 65 V C 0.779 176.783 176.094 -0.149 0.000 1.303 65 V CA 1.374 63.549 62.300 -0.207 0.000 1.156 65 V CB 0.477 31.991 31.823 -0.515 0.000 0.929 65 V HN 0.805 nan 8.190 nan 0.000 0.459 66 S N -2.217 113.272 115.700 -0.351 0.000 2.724 66 S HA 0.445 4.902 4.470 -0.021 0.000 0.278 66 S C -0.794 173.392 174.600 -0.690 0.000 1.190 66 S CA -0.364 57.552 58.200 -0.472 0.000 0.860 66 S CB 0.862 63.940 63.200 -0.202 0.000 1.206 66 S HN -0.042 nan 8.310 nan 0.000 0.507 67 Y N 0.983 121.142 120.300 -0.236 0.000 2.555 67 Y HA 0.449 4.987 4.550 -0.020 0.000 0.259 67 Y C 0.591 176.421 175.900 -0.116 0.000 1.179 67 Y CA -0.728 57.156 58.100 -0.359 0.000 1.230 67 Y CB -0.079 38.147 38.460 -0.391 0.000 1.146 67 Y HN 0.389 nan 8.280 nan 0.000 0.526 68 K N 1.365 121.775 120.400 0.017 0.000 2.451 68 K HA 0.128 4.435 4.320 -0.021 0.000 0.280 68 K C -0.147 176.495 176.600 0.070 0.000 1.020 68 K CA 0.072 56.400 56.287 0.068 0.000 1.008 68 K CB 0.589 33.110 32.500 0.035 0.000 0.917 68 K HN 0.201 nan 8.250 nan 0.000 0.478 69 L N 3.993 125.275 121.223 0.097 0.000 2.391 69 L HA 0.104 4.431 4.340 -0.021 0.000 0.249 69 L C -0.086 176.865 176.870 0.134 0.000 1.308 69 L CA -0.472 54.397 54.840 0.048 0.000 1.209 69 L CB -0.207 41.791 42.059 -0.102 0.000 1.401 69 L HN 0.606 nan 8.230 nan 0.000 0.416 70 c N 1.820 120.484 118.600 0.107 0.000 2.789 70 c HA 0.629 5.187 4.570 -0.021 0.000 0.324 70 c C 0.549 174.662 174.090 0.039 0.000 1.042 70 c CA -0.133 56.252 56.329 0.093 0.000 1.396 70 c CB 0.145 42.694 42.510 0.066 0.000 1.870 70 c HN 0.798 nan 8.230 nan 0.000 0.470 71 T N 1.732 116.302 114.554 0.026 0.000 2.645 71 T HA 0.491 4.829 4.350 -0.021 0.000 0.273 71 T C 1.060 175.682 174.700 -0.131 0.000 0.960 71 T CA -0.548 61.518 62.100 -0.057 0.000 1.051 71 T CB 0.920 69.758 68.868 -0.050 0.000 1.366 71 T HN 0.498 nan 8.240 nan 0.000 0.536 72 R N 0.000 120.395 120.500 -0.175 0.000 2.235 72 R HA 0.099 4.426 4.340 -0.021 0.000 0.213 72 R C 1.980 178.104 176.300 -0.293 0.000 1.059 72 R CA 0.764 56.748 56.100 -0.194 0.000 0.997 72 R CB -0.322 29.869 30.300 -0.183 0.000 0.884 72 R HN 0.552 nan 8.270 nan 0.000 0.462 73 S N -0.604 114.799 115.700 -0.495 0.000 2.528 73 S HA 0.174 4.632 4.470 -0.021 0.000 0.219 73 S C 0.588 174.571 174.600 -1.028 0.000 0.985 73 S CA 0.549 58.205 58.200 -0.905 0.000 0.914 73 S CB 0.974 63.170 63.200 -1.675 0.000 0.776 73 S HN 0.608 nan 8.310 nan 0.000 0.526 74 G N 1.738 110.187 108.800 -0.584 0.000 2.347 74 G HA2 0.107 4.054 3.960 -0.021 0.000 0.321 74 G HA3 0.107 4.054 3.960 -0.021 0.000 0.321 74 G C -1.064 173.919 174.900 0.139 0.000 1.412 74 G CA -0.783 44.198 45.100 -0.198 0.000 0.990 74 G HN 0.307 nan 8.290 nan 0.000 0.637 75 N N -0.443 118.391 118.700 0.224 0.000 2.374 75 N HA 0.347 5.075 4.740 -0.021 0.000 0.284 75 N C 1.169 176.883 175.510 0.340 0.000 1.280 75 N CA 0.244 53.435 53.050 0.234 0.000 0.963 75 N CB 0.633 39.215 38.487 0.158 0.000 1.141 75 N HN 0.752 nan 8.380 nan 0.000 0.565 76 E N -0.978 119.367 120.200 0.241 0.000 2.077 76 E HA -0.222 4.116 4.350 -0.021 0.000 0.193 76 E C 0.506 177.254 176.600 0.247 0.000 0.989 76 E CA 1.238 57.776 56.400 0.230 0.000 0.800 76 E CB -0.091 29.722 29.700 0.189 0.000 0.746 76 E HN 0.510 nan 8.360 nan 0.000 0.452 77 D N 0.600 121.123 120.400 0.205 0.000 2.097 77 D HA -0.166 4.461 4.640 -0.021 0.000 0.195 77 D C 1.779 178.189 176.300 0.182 0.000 0.989 77 D CA 1.107 55.209 54.000 0.170 0.000 0.827 77 D CB -0.205 40.675 40.800 0.133 0.000 0.966 77 D HN 0.327 nan 8.370 nan 0.000 0.456 78 E N -0.215 120.132 120.200 0.244 0.000 2.160 78 E HA -0.184 4.153 4.350 -0.021 0.000 0.195 78 E C 1.916 178.669 176.600 0.256 0.000 0.991 78 E CA 0.489 57.059 56.400 0.282 0.000 0.810 78 E CB -0.192 29.736 29.700 0.381 0.000 0.742 78 E HN 0.248 nan 8.360 nan 0.000 0.466 79 F N 1.613 121.602 119.950 0.065 0.000 2.113 79 F HA -0.102 4.412 4.527 -0.021 0.000 0.297 79 F C 2.273 177.911 175.800 -0.269 0.000 1.103 79 F CA 1.369 59.112 58.000 -0.428 0.000 1.248 79 F CB 0.077 38.797 39.000 -0.465 0.000 0.999 79 F HN -0.212 nan 8.300 nan 0.000 0.475 80 R N 0.186 120.701 120.500 0.025 0.000 2.080 80 R HA -0.233 4.094 4.340 -0.021 0.000 0.236 80 R C 2.264 178.505 176.300 -0.098 0.000 1.137 80 R CA 1.534 57.621 56.100 -0.020 0.000 0.943 80 R CB -1.058 29.297 30.300 0.092 0.000 0.846 80 R HN 0.375 nan 8.270 nan 0.000 0.431 81 N N 1.159 119.838 118.700 -0.033 0.000 2.137 81 N HA -0.235 4.492 4.740 -0.021 0.000 0.190 81 N C 1.776 177.223 175.510 -0.107 0.000 1.017 81 N CA 1.678 54.712 53.050 -0.026 0.000 0.859 81 N CB -0.026 38.479 38.487 0.031 0.000 1.002 81 N HN 0.261 nan 8.380 nan 0.000 0.428 82 M N 0.396 119.874 119.600 -0.204 0.000 2.077 82 M HA -0.120 4.347 4.480 -0.021 0.000 0.261 82 M C 1.988 178.044 176.300 -0.406 0.000 1.070 82 M CA 1.302 56.431 55.300 -0.285 0.000 1.125 82 M CB -0.158 32.213 32.600 -0.382 0.000 1.339 82 M HN -0.073 nan 8.290 nan 0.000 0.409 83 V N 0.887 120.447 119.914 -0.590 0.000 2.332 83 V HA -0.280 3.827 4.120 -0.021 0.000 0.248 83 V C 2.354 178.133 176.094 -0.524 0.000 1.055 83 V CA 2.405 64.348 62.300 -0.594 0.000 1.038 83 V CB -1.387 30.074 31.823 -0.603 0.000 0.651 83 V HN 0.614 nan 8.190 nan 0.000 0.450 84 T N -0.319 114.034 114.554 -0.334 0.000 2.614 84 T HA -0.215 4.123 4.350 -0.021 0.000 0.263 84 T C 2.066 176.640 174.700 -0.209 0.000 1.055 84 T CA 1.749 63.730 62.100 -0.200 0.000 1.162 84 T CB -0.295 68.620 68.868 0.078 0.000 0.863 84 T HN 0.385 nan 8.240 nan 0.000 0.414 85 R N 0.026 120.441 120.500 -0.141 0.000 2.103 85 R HA -0.110 4.217 4.340 -0.021 0.000 0.242 85 R C 2.791 178.993 176.300 -0.165 0.000 1.142 85 R CA 1.569 57.604 56.100 -0.107 0.000 0.960 85 R CB -0.839 29.417 30.300 -0.074 0.000 0.858 85 R HN 0.399 nan 8.270 nan 0.000 0.439 86 c N 0.279 118.731 118.600 -0.246 0.000 2.446 86 c HA -0.006 4.551 4.570 -0.021 0.000 0.277 86 c C 2.345 176.238 174.090 -0.329 0.000 1.275 86 c CA 0.346 56.522 56.329 -0.254 0.000 1.727 86 c CB -0.973 41.366 42.510 -0.284 0.000 2.010 86 c HN 0.512 nan 8.230 nan 0.000 0.486 87 N N 1.644 120.017 118.700 -0.546 0.000 2.120 87 N HA -0.097 4.630 4.740 -0.021 0.000 0.188 87 N C 1.291 176.508 175.510 -0.488 0.000 1.024 87 N CA 1.155 53.729 53.050 -0.794 0.000 0.852 87 N CB -0.680 36.732 38.487 -1.791 0.000 1.003 87 N HN 0.484 nan 8.380 nan 0.000 0.424 88 N N 0.194 118.744 118.700 -0.250 0.000 2.430 88 N HA -0.076 4.651 4.740 -0.021 0.000 0.186 88 N C 0.746 176.237 175.510 -0.031 0.000 1.032 88 N CA 0.424 53.481 53.050 0.011 0.000 0.893 88 N CB 0.122 38.652 38.487 0.071 0.000 0.957 88 N HN 0.111 nan 8.380 nan 0.000 0.442 89 V N -1.398 118.461 119.914 -0.091 0.000 3.176 89 V HA 0.364 4.472 4.120 -0.021 0.000 0.332 89 V C 1.212 177.266 176.094 -0.067 0.000 1.414 89 V CA 0.231 62.496 62.300 -0.058 0.000 1.133 89 V CB 0.118 31.914 31.823 -0.045 0.000 1.088 89 V HN 0.264 nan 8.190 nan 0.000 0.473 90 G N 0.853 109.588 108.800 -0.108 0.000 2.153 90 G HA2 -0.219 3.729 3.960 -0.021 0.000 0.252 90 G HA3 -0.219 3.729 3.960 -0.021 0.000 0.252 90 G C 0.085 174.937 174.900 -0.080 0.000 0.994 90 G CA 0.325 45.367 45.100 -0.096 0.000 0.698 90 G HN 0.506 nan 8.290 nan 0.000 0.521 91 V N 2.145 121.989 119.914 -0.117 0.000 2.357 91 V HA 0.551 4.658 4.120 -0.021 0.000 0.284 91 V C 0.621 176.617 176.094 -0.164 0.000 1.018 91 V CA -1.288 60.962 62.300 -0.083 0.000 0.841 91 V CB 1.412 33.194 31.823 -0.067 0.000 0.991 91 V HN 0.331 nan 8.190 nan 0.000 0.437 92 R N 4.199 124.628 120.500 -0.119 0.000 2.615 92 R HA 0.500 4.827 4.340 -0.021 0.000 0.270 92 R C -0.581 175.477 176.300 -0.403 0.000 1.081 92 R CA -0.631 55.307 56.100 -0.270 0.000 1.154 92 R CB 0.779 30.902 30.300 -0.294 0.000 1.063 92 R HN 0.418 nan 8.270 nan 0.000 0.519 93 I N 3.010 123.230 120.570 -0.585 0.000 2.411 93 I HA 0.228 4.386 4.170 -0.021 0.000 0.284 93 I C -0.774 174.955 176.117 -0.647 0.000 1.012 93 I CA -0.930 60.065 61.300 -0.509 0.000 1.119 93 I CB 0.872 38.586 38.000 -0.476 0.000 1.261 93 I HN 0.402 nan 8.210 nan 0.000 0.448 94 Y N 5.083 125.342 120.300 -0.069 0.000 2.328 94 Y HA 0.427 4.964 4.550 -0.022 0.000 0.337 94 Y C 0.445 176.313 175.900 -0.053 0.000 1.008 94 Y CA -0.788 57.273 58.100 -0.064 0.000 1.129 94 Y CB 1.633 40.192 38.460 0.165 0.000 1.185 94 Y HN 0.200 nan 8.280 nan 0.000 0.476 95 V N 3.581 123.473 119.914 -0.037 0.000 2.509 95 V HA 0.071 4.178 4.120 -0.021 0.000 0.284 95 V C -0.028 176.182 176.094 0.193 0.000 1.047 95 V CA -0.769 61.600 62.300 0.114 0.000 0.952 95 V CB 1.373 33.281 31.823 0.142 0.000 0.988 95 V HN 0.673 nan 8.190 nan 0.000 0.469 96 D N 4.448 124.958 120.400 0.184 0.000 2.374 96 D HA 0.279 4.906 4.640 -0.021 0.000 0.240 96 D C 0.104 176.517 176.300 0.189 0.000 1.229 96 D CA -0.054 54.038 54.000 0.153 0.000 0.895 96 D CB 1.162 42.068 40.800 0.177 0.000 1.046 96 D HN 0.657 nan 8.370 nan 0.000 0.498 97 A N 4.314 127.237 122.820 0.171 0.000 2.316 97 A HA 0.340 4.647 4.320 -0.021 0.000 0.311 97 A C 0.045 177.704 177.584 0.124 0.000 1.339 97 A CA -0.635 51.506 52.037 0.173 0.000 0.960 97 A CB 0.481 19.500 19.000 0.032 0.000 1.152 97 A HN 0.373 nan 8.150 nan 0.000 0.547 98 V N 5.627 125.615 119.914 0.123 0.000 2.299 98 V HA 0.129 4.236 4.120 -0.021 0.000 0.255 98 V C 0.898 176.969 176.094 -0.038 0.000 1.100 98 V CA 0.330 62.649 62.300 0.032 0.000 0.938 98 V CB -0.561 31.263 31.823 0.002 0.000 1.139 98 V HN 0.862 nan 8.190 nan 0.000 0.490 99 I N 0.503 121.047 120.570 -0.043 0.000 4.154 99 I HA 0.332 4.489 4.170 -0.021 0.000 0.334 99 I C 1.521 177.606 176.117 -0.053 0.000 1.371 99 I CA 0.157 61.447 61.300 -0.017 0.000 1.110 99 I CB 0.099 38.100 38.000 0.001 0.000 1.085 99 I HN 0.478 nan 8.210 nan 0.000 0.398 100 N N 1.647 120.279 118.700 -0.113 0.000 2.300 100 N HA -0.072 4.655 4.740 -0.021 0.000 0.179 100 N C 0.674 176.207 175.510 0.037 0.000 1.016 100 N CA 1.051 54.107 53.050 0.011 0.000 0.876 100 N CB 0.179 38.764 38.487 0.163 0.000 0.979 100 N HN 0.668 nan 8.380 nan 0.000 0.432 101 H N -3.531 115.572 119.070 0.055 0.000 2.947 101 H HA 0.337 4.880 4.556 -0.021 0.000 0.290 101 H C -0.297 175.034 175.328 0.006 0.000 1.430 101 H CA -0.876 55.197 56.048 0.041 0.000 1.189 101 H CB 0.629 30.413 29.762 0.037 0.000 1.875 101 H HN -0.163 nan 8.280 nan 0.000 0.568 102 M N 0.627 120.319 119.600 0.153 0.000 2.320 102 M HA 0.291 4.758 4.480 -0.021 0.000 0.219 102 M C 0.917 177.306 176.300 0.148 0.000 0.766 102 M CA -0.227 55.046 55.300 -0.046 0.000 1.815 102 M CB 0.060 32.369 32.600 -0.485 0.000 1.149 102 M HN 0.851 nan 8.290 nan 0.000 0.894 103 C N 0.069 119.464 119.300 0.158 0.000 2.365 103 C HA 0.827 5.274 4.460 -0.021 0.000 0.374 103 C C 0.967 176.038 174.990 0.135 0.000 1.318 103 C CA -0.957 58.179 59.018 0.196 0.000 2.239 103 C CB -0.310 27.589 27.740 0.265 0.000 2.144 103 C HN 0.824 nan 8.230 nan 0.000 0.581 104 G N 1.064 109.920 108.800 0.093 0.000 2.305 104 G HA2 0.183 4.130 3.960 -0.021 0.000 0.243 104 G HA3 0.183 4.130 3.960 -0.021 0.000 0.243 104 G C 0.606 175.525 174.900 0.032 0.000 1.288 104 G CA 0.406 45.520 45.100 0.023 0.000 0.901 104 G HN 1.098 nan 8.290 nan 0.000 0.516 105 N N 1.129 119.818 118.700 -0.018 0.000 2.443 105 N HA -0.006 4.722 4.740 -0.021 0.000 0.184 105 N C 1.707 177.191 175.510 -0.044 0.000 1.037 105 N CA 1.417 54.443 53.050 -0.041 0.000 0.896 105 N CB 0.185 38.630 38.487 -0.071 0.000 0.959 105 N HN 0.431 nan 8.380 nan 0.000 0.442 106 A N 0.020 122.820 122.820 -0.032 0.000 2.308 106 A HA 0.304 4.612 4.320 -0.021 0.000 0.217 106 A C 0.340 177.909 177.584 -0.025 0.000 1.216 106 A CA -0.400 51.615 52.037 -0.036 0.000 0.864 106 A CB 0.099 19.077 19.000 -0.036 0.000 0.902 106 A HN 0.131 nan 8.150 nan 0.000 0.499 107 V N 1.942 121.858 119.914 0.004 0.000 2.529 107 V HA 0.073 4.180 4.120 -0.021 0.000 0.292 107 V C 0.746 176.799 176.094 -0.068 0.000 1.028 107 V CA -0.092 62.224 62.300 0.027 0.000 1.074 107 V CB 0.811 32.721 31.823 0.145 0.000 0.958 107 V HN 0.434 nan 8.190 nan 0.000 0.481 108 S N 3.858 119.513 115.700 -0.076 0.000 2.558 108 S HA 0.332 4.790 4.470 -0.021 0.000 0.288 108 S C 0.562 174.944 174.600 -0.364 0.000 1.318 108 S CA -0.066 58.041 58.200 -0.156 0.000 1.056 108 S CB 0.655 63.802 63.200 -0.088 0.000 0.853 108 S HN 1.069 nan 8.310 nan 0.000 0.505 109 A N 2.312 124.886 122.820 -0.410 0.000 2.332 109 A HA 0.757 5.065 4.320 -0.021 0.000 0.258 109 A C 0.999 178.287 177.584 -0.494 0.000 1.087 109 A CA 0.361 52.002 52.037 -0.660 0.000 0.802 109 A CB -0.112 18.636 19.000 -0.420 0.000 1.042 109 A HN 1.359 nan 8.150 nan 0.000 0.489 110 G N -0.785 107.639 108.800 -0.628 0.000 2.366 110 G HA2 0.345 4.293 3.960 -0.021 0.000 0.190 110 G HA3 0.345 4.293 3.960 -0.021 0.000 0.190 110 G C 0.090 175.011 174.900 0.034 0.000 1.299 110 G CA 0.604 45.640 45.100 -0.106 0.000 1.056 110 G HN 1.686 nan 8.290 nan 0.000 0.468 111 T N -2.061 112.607 114.554 0.190 0.000 3.296 111 T HA 0.518 4.855 4.350 -0.021 0.000 0.285 111 T C 0.836 175.711 174.700 0.291 0.000 1.014 111 T CA 1.018 63.289 62.100 0.285 0.000 0.920 111 T CB 0.728 69.724 68.868 0.213 0.000 1.143 111 T HN 1.170 nan 8.240 nan 0.000 0.522 112 S N 2.958 118.880 115.700 0.370 0.000 4.175 112 S HA 0.428 4.886 4.470 -0.021 0.000 0.193 112 S C 0.257 175.033 174.600 0.294 0.000 1.373 112 S CA -0.536 57.863 58.200 0.330 0.000 0.908 112 S CB -1.070 62.319 63.200 0.316 0.000 1.547 112 S HN 0.739 nan 8.310 nan 0.000 0.440 113 S N 0.964 116.753 115.700 0.149 0.000 2.599 113 S HA 0.401 4.858 4.470 -0.021 0.000 0.287 113 S C 1.052 175.636 174.600 -0.028 0.000 1.105 113 S CA -0.363 57.804 58.200 -0.055 0.000 0.899 113 S CB 1.047 64.132 63.200 -0.192 0.000 1.100 113 S HN 0.440 nan 8.310 nan 0.000 0.482 114 T N -2.943 111.562 114.554 -0.082 0.000 3.025 114 T HA -0.076 4.261 4.350 -0.021 0.000 0.270 114 T C 1.103 175.789 174.700 -0.024 0.000 1.126 114 T CA 1.051 63.116 62.100 -0.059 0.000 1.105 114 T CB -0.624 68.192 68.868 -0.088 0.000 0.884 114 T HN 0.660 nan 8.240 nan 0.000 0.522 115 c N 0.264 118.854 118.600 -0.016 0.000 3.642 115 c HA 0.667 5.225 4.570 -0.021 0.000 0.305 115 c C 2.080 176.192 174.090 0.037 0.000 1.492 115 c CA -0.011 56.326 56.329 0.013 0.000 1.809 115 c CB -0.733 41.783 42.510 0.010 0.000 2.639 115 c HN 0.869 nan 8.230 nan 0.000 0.672 116 G N 1.310 110.139 108.800 0.048 0.000 2.176 116 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.253 116 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.253 116 G C 0.244 175.216 174.900 0.120 0.000 0.979 116 G CA 0.531 45.684 45.100 0.089 0.000 0.641 116 G HN 0.595 nan 8.290 nan 0.000 0.530 117 S N 0.133 115.887 115.700 0.089 0.000 2.558 117 S HA 0.343 4.800 4.470 -0.021 0.000 0.293 117 S C 0.114 174.857 174.600 0.239 0.000 1.292 117 S CA -0.044 58.232 58.200 0.126 0.000 1.063 117 S CB 0.619 63.853 63.200 0.057 0.000 0.831 117 S HN 0.700 nan 8.310 nan 0.000 0.499 118 Y N 4.263 124.657 120.300 0.157 0.000 2.301 118 Y HA 0.538 5.075 4.550 -0.021 0.000 0.328 118 Y C -0.396 175.672 175.900 0.282 0.000 1.242 118 Y CA -0.887 57.328 58.100 0.192 0.000 1.323 118 Y CB 0.351 38.855 38.460 0.072 0.000 1.266 118 Y HN 0.566 nan 8.280 nan 0.000 0.527 119 F N 2.435 121.691 119.950 -1.156 0.000 2.693 119 F HA 0.455 4.970 4.527 -0.021 0.000 0.309 119 F C -1.929 173.141 175.800 -1.217 0.000 1.129 119 F CA -1.689 55.688 58.000 -1.038 0.000 0.948 119 F CB 1.308 39.942 39.000 -0.611 0.000 1.315 119 F HN 0.448 nan 8.300 nan 0.000 0.447 120 N N 2.206 120.289 118.700 -1.029 0.000 2.675 120 N HA 0.358 5.085 4.740 -0.021 0.000 0.254 120 N C -2.603 172.560 175.510 -0.579 0.000 1.224 120 N CA -1.707 50.890 53.050 -0.755 0.000 0.777 120 N CB 2.017 40.251 38.487 -0.421 0.000 1.256 120 N HN 0.277 nan 8.380 nan 0.000 0.531 121 P HA -0.055 nan 4.420 nan 0.000 0.216 121 P C 1.298 178.488 177.300 -0.184 0.000 1.150 121 P CA 1.197 64.179 63.100 -0.198 0.000 0.843 121 P CB 0.290 31.951 31.700 -0.063 0.000 0.787 122 G N -0.206 108.479 108.800 -0.192 0.000 2.421 122 G HA2 -0.236 3.712 3.960 -0.021 0.000 0.216 122 G HA3 -0.236 3.712 3.960 -0.021 0.000 0.216 122 G C 1.529 176.353 174.900 -0.127 0.000 1.171 122 G CA 1.272 46.287 45.100 -0.141 0.000 0.775 122 G HN 0.430 nan 8.290 nan 0.000 0.543 123 S N -0.825 114.796 115.700 -0.131 0.000 2.605 123 S HA 0.222 4.679 4.470 -0.021 0.000 0.217 123 S C 1.131 175.693 174.600 -0.063 0.000 0.958 123 S CA 0.303 58.454 58.200 -0.083 0.000 0.919 123 S CB 0.026 63.197 63.200 -0.049 0.000 0.780 123 S HN 0.427 nan 8.310 nan 0.000 0.507 124 R N 0.890 121.320 120.500 -0.116 0.000 3.641 124 R HA -0.104 4.224 4.340 -0.021 0.000 0.286 124 R C -1.478 174.954 176.300 0.220 0.000 1.153 124 R CA 1.036 57.117 56.100 -0.032 0.000 0.775 124 R CB -2.015 28.248 30.300 -0.061 0.000 1.215 124 R HN 0.530 nan 8.270 nan 0.000 0.474 125 D N 0.130 120.500 120.400 -0.049 0.000 2.349 125 D HA 0.206 4.834 4.640 -0.021 0.000 0.232 125 D C -0.375 175.792 176.300 -0.222 0.000 1.071 125 D CA -0.043 53.993 54.000 0.060 0.000 0.832 125 D CB 0.611 41.452 40.800 0.070 0.000 1.086 125 D HN -0.008 nan 8.370 nan 0.000 0.504 126 F N 3.183 123.295 119.950 0.271 0.000 2.531 126 F HA 0.227 4.743 4.527 -0.019 0.000 0.333 126 F C -1.355 174.551 175.800 0.177 0.000 1.292 126 F CA -1.742 56.389 58.000 0.220 0.000 1.184 126 F CB 1.489 40.655 39.000 0.277 0.000 1.426 126 F HN 0.166 nan 8.300 nan 0.000 0.559 127 P HA -0.222 nan 4.420 nan 0.000 0.222 127 P C 1.288 178.687 177.300 0.164 0.000 1.142 127 P CA 1.334 64.567 63.100 0.221 0.000 0.788 127 P CB 0.342 32.181 31.700 0.232 0.000 0.767 128 A N -0.539 122.370 122.820 0.148 0.000 2.119 128 A HA 0.026 4.334 4.320 -0.021 0.000 0.216 128 A C 2.297 179.893 177.584 0.020 0.000 1.152 128 A CA 0.864 52.950 52.037 0.080 0.000 0.708 128 A CB -1.073 17.962 19.000 0.060 0.000 0.805 128 A HN 0.093 nan 8.150 nan 0.000 0.460 129 V N 0.504 120.405 119.914 -0.023 0.000 2.300 129 V HA 0.028 4.135 4.120 -0.021 0.000 0.241 129 V C -1.454 174.595 176.094 -0.074 0.000 1.034 129 V CA 1.393 63.594 62.300 -0.164 0.000 1.021 129 V CB -0.813 30.650 31.823 -0.601 0.000 0.662 129 V HN 0.480 nan 8.190 nan 0.000 0.458 130 P HA 0.400 nan 4.420 nan 0.000 0.289 130 P C -1.989 175.438 177.300 0.212 0.000 1.293 130 P CA -0.309 62.859 63.100 0.113 0.000 0.897 130 P CB 1.915 33.724 31.700 0.181 0.000 1.166 131 Y N -0.359 120.169 120.300 0.380 0.000 2.499 131 Y HA 0.487 5.024 4.550 -0.021 0.000 0.347 131 Y C 0.974 177.158 175.900 0.474 0.000 0.987 131 Y CA -0.438 57.904 58.100 0.403 0.000 1.044 131 Y CB 2.320 40.987 38.460 0.345 0.000 1.245 131 Y HN 0.492 nan 8.280 nan 0.000 0.461 132 S N -0.687 115.370 115.700 0.596 0.000 2.841 132 S HA 0.610 5.067 4.470 -0.021 0.000 0.318 132 S C 1.058 175.959 174.600 0.501 0.000 1.127 132 S CA -0.240 58.253 58.200 0.488 0.000 0.883 132 S CB 1.179 64.621 63.200 0.402 0.000 1.271 132 S HN 0.800 nan 8.310 nan 0.000 0.567 133 G N -0.472 108.480 108.800 0.253 0.000 2.470 133 G HA2 -0.088 3.859 3.960 -0.021 0.000 0.220 133 G HA3 -0.088 3.859 3.960 -0.021 0.000 0.220 133 G C 0.710 175.660 174.900 0.083 0.000 1.121 133 G CA 0.221 45.407 45.100 0.143 0.000 0.766 133 G HN 0.756 nan 8.290 nan 0.000 0.553 134 W N 0.926 122.318 121.300 0.153 0.000 2.525 134 W HA 0.116 4.762 4.660 -0.023 0.000 0.259 134 W C 1.209 177.737 176.519 0.015 0.000 1.253 134 W CA 0.380 57.766 57.345 0.068 0.000 1.262 134 W CB 0.367 29.838 29.460 0.018 0.000 1.122 134 W HN 0.120 nan 8.180 nan 0.000 0.607 135 D N -1.279 119.205 120.400 0.139 0.000 2.340 135 D HA 0.095 4.723 4.640 -0.021 0.000 0.217 135 D C -0.279 175.619 176.300 -0.670 0.000 1.081 135 D CA 0.396 54.251 54.000 -0.242 0.000 0.842 135 D CB -0.117 40.464 40.800 -0.366 0.000 0.934 135 D HN 0.022 nan 8.370 nan 0.000 0.511 136 F N 0.313 120.271 119.950 0.014 0.000 2.575 136 F HA 0.319 4.835 4.527 -0.019 0.000 0.330 136 F C 1.395 177.204 175.800 0.015 0.000 1.056 136 F CA -1.084 56.907 58.000 -0.015 0.000 0.964 136 F CB 0.803 39.795 39.000 -0.013 0.000 1.258 136 F HN -0.367 nan 8.300 nan 0.000 0.484 137 N N 1.104 119.930 118.700 0.210 0.000 2.413 137 N HA -0.050 4.678 4.740 -0.021 0.000 0.207 137 N C 0.765 176.339 175.510 0.107 0.000 1.206 137 N CA 0.325 53.456 53.050 0.136 0.000 0.832 137 N CB -0.304 38.258 38.487 0.125 0.000 1.037 137 N HN 0.572 nan 8.380 nan 0.000 0.467 138 D N 0.596 121.061 120.400 0.108 0.000 2.127 138 D HA -0.169 4.458 4.640 -0.021 0.000 0.190 138 D C 1.840 178.162 176.300 0.036 0.000 1.000 138 D CA 1.502 55.533 54.000 0.052 0.000 0.839 138 D CB -0.244 40.572 40.800 0.026 0.000 0.955 138 D HN 0.352 nan 8.370 nan 0.000 0.446 139 G N 0.483 109.306 108.800 0.039 0.000 2.421 139 G HA2 -0.235 3.712 3.960 -0.021 0.000 0.217 139 G HA3 -0.235 3.712 3.960 -0.021 0.000 0.217 139 G C 1.575 176.501 174.900 0.044 0.000 1.143 139 G CA 0.575 45.695 45.100 0.032 0.000 0.784 139 G HN 0.238 nan 8.290 nan 0.000 0.541 140 K N -0.316 120.122 120.400 0.062 0.000 2.103 140 K HA -0.038 4.269 4.320 -0.021 0.000 0.204 140 K C 0.981 177.623 176.600 0.070 0.000 1.052 140 K CA 0.283 56.613 56.287 0.071 0.000 0.945 140 K CB -0.312 32.244 32.500 0.093 0.000 0.722 140 K HN 0.287 nan 8.250 nan 0.000 0.443 141 c N 2.441 121.078 118.600 0.062 0.000 2.648 141 c HA 0.143 4.700 4.570 -0.021 0.000 0.419 141 c C 0.847 174.955 174.090 0.030 0.000 1.352 141 c CA -0.202 56.156 56.329 0.047 0.000 1.816 141 c CB -0.234 42.295 42.510 0.033 0.000 2.598 141 c HN 0.407 nan 8.230 nan 0.000 0.598 142 K N 3.089 123.506 120.400 0.027 0.000 2.372 142 K HA 0.087 4.394 4.320 -0.021 0.000 0.200 142 K C 0.921 177.524 176.600 0.005 0.000 1.022 142 K CA 0.081 56.379 56.287 0.018 0.000 1.125 142 K CB 0.185 32.699 32.500 0.024 0.000 0.855 142 K HN 0.901 nan 8.250 nan 0.000 0.524 143 T N -2.799 111.753 114.554 -0.003 0.000 2.899 143 T HA 0.175 4.512 4.350 -0.021 0.000 0.295 143 T C 1.452 176.144 174.700 -0.013 0.000 1.033 143 T CA -0.448 61.644 62.100 -0.013 0.000 1.084 143 T CB 1.706 70.558 68.868 -0.027 0.000 0.979 143 T HN 0.143 nan 8.240 nan 0.000 0.532 144 G N 0.618 109.409 108.800 -0.014 0.000 2.422 144 G HA2 -0.151 3.797 3.960 -0.021 0.000 0.218 144 G HA3 -0.151 3.797 3.960 -0.021 0.000 0.218 144 G C 1.747 176.637 174.900 -0.018 0.000 1.140 144 G CA 0.755 45.847 45.100 -0.014 0.000 0.775 144 G HN 0.929 nan 8.290 nan 0.000 0.545 145 S N -0.867 114.819 115.700 -0.022 0.000 2.425 145 S HA 0.343 4.801 4.470 -0.021 0.000 0.225 145 S C 2.006 176.588 174.600 -0.030 0.000 1.024 145 S CA 1.195 59.378 58.200 -0.027 0.000 0.951 145 S CB -0.042 63.140 63.200 -0.031 0.000 0.796 145 S HN 1.511 nan 8.310 nan 0.000 0.498 146 G N 0.754 109.537 108.800 -0.028 0.000 2.213 146 G HA2 -0.145 3.802 3.960 -0.021 0.000 0.226 146 G HA3 -0.145 3.802 3.960 -0.021 0.000 0.226 146 G C -0.352 174.526 174.900 -0.036 0.000 0.992 146 G CA 0.172 45.256 45.100 -0.026 0.000 0.632 146 G HN 0.554 nan 8.290 nan 0.000 0.511 147 D N -0.044 120.327 120.400 -0.048 0.000 2.442 147 D HA 0.557 5.185 4.640 -0.021 0.000 0.254 147 D C 0.943 177.196 176.300 -0.078 0.000 1.069 147 D CA -0.608 53.353 54.000 -0.066 0.000 1.017 147 D CB 0.996 41.754 40.800 -0.070 0.000 1.172 147 D HN 0.222 nan 8.370 nan 0.000 0.561 148 I N 1.200 121.704 120.570 -0.110 0.000 2.598 148 I HA -0.050 4.107 4.170 -0.021 0.000 0.284 148 I C 1.413 177.454 176.117 -0.126 0.000 1.140 148 I CA 0.688 61.889 61.300 -0.165 0.000 1.420 148 I CB 0.477 38.323 38.000 -0.257 0.000 1.387 148 I HN 0.302 nan 8.210 nan 0.000 0.553 149 E N 3.684 123.812 120.200 -0.121 0.000 2.332 149 E HA 0.106 4.443 4.350 -0.021 0.000 0.202 149 E C 0.299 176.877 176.600 -0.035 0.000 0.877 149 E CA 0.110 56.477 56.400 -0.056 0.000 0.979 149 E CB 0.559 30.236 29.700 -0.039 0.000 0.969 149 E HN 0.519 nan 8.360 nan 0.000 0.495 150 N N -0.222 118.426 118.700 -0.088 0.000 2.480 150 N HA 0.081 4.809 4.740 -0.021 0.000 0.289 150 N C -0.850 174.601 175.510 -0.097 0.000 1.073 150 N CA -0.171 52.863 53.050 -0.027 0.000 0.885 150 N CB 0.905 39.388 38.487 -0.007 0.000 1.421 150 N HN -0.021 nan 8.380 nan 0.000 0.503 151 Y N 2.152 122.448 120.300 -0.006 0.000 2.632 151 Y HA 0.098 4.635 4.550 -0.021 0.000 0.301 151 Y C 1.342 177.232 175.900 -0.017 0.000 1.172 151 Y CA 0.681 58.773 58.100 -0.013 0.000 1.328 151 Y CB -0.058 38.393 38.460 -0.016 0.000 1.016 151 Y HN 0.579 nan 8.280 nan 0.000 0.529 152 N N -0.672 118.074 118.700 0.076 0.000 2.336 152 N HA -0.056 4.671 4.740 -0.021 0.000 0.189 152 N C -0.241 175.278 175.510 0.015 0.000 1.113 152 N CA 0.068 53.147 53.050 0.048 0.000 0.858 152 N CB 0.325 38.838 38.487 0.042 0.000 0.970 152 N HN 0.101 nan 8.380 nan 0.000 0.471 153 D N 0.499 120.889 120.400 -0.017 0.000 2.479 153 D HA 0.294 4.921 4.640 -0.021 0.000 0.247 153 D C 0.728 176.992 176.300 -0.059 0.000 1.119 153 D CA -0.606 53.379 54.000 -0.025 0.000 0.922 153 D CB 0.735 41.517 40.800 -0.031 0.000 1.014 153 D HN 0.091 nan 8.370 nan 0.000 0.510 154 A N 2.671 125.467 122.820 -0.041 0.000 2.084 154 A HA -0.167 4.140 4.320 -0.021 0.000 0.221 154 A C 1.958 179.432 177.584 -0.183 0.000 1.161 154 A CA 1.768 53.745 52.037 -0.100 0.000 0.653 154 A CB -0.435 18.536 19.000 -0.049 0.000 0.802 154 A HN 0.563 nan 8.150 nan 0.000 0.457 155 T N -0.266 114.271 114.554 -0.028 0.000 2.732 155 T HA -0.163 4.174 4.350 -0.021 0.000 0.261 155 T C 2.121 176.815 174.700 -0.010 0.000 1.040 155 T CA 1.438 63.591 62.100 0.087 0.000 1.145 155 T CB -0.314 68.683 68.868 0.215 0.000 0.866 155 T HN 0.799 nan 8.240 nan 0.000 0.427 156 Q N 1.181 120.962 119.800 -0.032 0.000 2.170 156 Q HA -0.099 4.228 4.340 -0.021 0.000 0.203 156 Q C 2.152 178.077 176.000 -0.126 0.000 0.976 156 Q CA 1.269 57.038 55.803 -0.057 0.000 0.858 156 Q CB -0.476 28.223 28.738 -0.066 0.000 0.907 156 Q HN 0.345 nan 8.270 nan 0.000 0.433 157 V N 0.959 120.752 119.914 -0.201 0.000 2.490 157 V HA -0.231 3.876 4.120 -0.021 0.000 0.250 157 V C 2.195 178.227 176.094 -0.103 0.000 1.061 157 V CA 2.137 64.306 62.300 -0.218 0.000 1.064 157 V CB -0.467 31.190 31.823 -0.277 0.000 0.670 157 V HN 0.295 nan 8.190 nan 0.000 0.461 158 R N -0.239 120.099 120.500 -0.270 0.000 2.156 158 R HA 0.055 4.383 4.340 -0.021 0.000 0.207 158 R C 1.732 177.987 176.300 -0.075 0.000 1.040 158 R CA 0.811 56.706 56.100 -0.341 0.000 1.013 158 R CB -0.311 29.302 30.300 -1.145 0.000 0.931 158 R HN 0.447 nan 8.270 nan 0.000 0.465 159 D N -1.029 119.382 120.400 0.019 0.000 2.354 159 D HA 0.075 4.702 4.640 -0.021 0.000 0.209 159 D C -0.011 176.329 176.300 0.067 0.000 1.015 159 D CA 0.380 54.453 54.000 0.121 0.000 0.867 159 D CB 0.292 41.203 40.800 0.187 0.000 0.933 159 D HN 0.094 nan 8.370 nan 0.000 0.520 160 c N 0.656 119.264 118.600 0.013 0.000 2.401 160 c HA 0.489 5.047 4.570 -0.021 0.000 0.356 160 c C 0.594 174.662 174.090 -0.036 0.000 1.192 160 c CA -1.079 55.243 56.329 -0.011 0.000 2.028 160 c CB 1.249 43.734 42.510 -0.041 0.000 2.344 160 c HN 0.057 nan 8.230 nan 0.000 0.525 161 R N 1.229 121.701 120.500 -0.046 0.000 2.458 161 R HA 0.246 4.573 4.340 -0.021 0.000 0.303 161 R C -0.349 175.859 176.300 -0.154 0.000 1.013 161 R CA -0.182 55.869 56.100 -0.081 0.000 1.026 161 R CB -0.061 30.195 30.300 -0.072 0.000 0.948 161 R HN 0.513 nan 8.270 nan 0.000 0.417 162 L N 4.656 125.733 121.223 -0.244 0.000 2.433 162 L HA 0.037 4.364 4.340 -0.021 0.000 0.275 162 L C 0.257 176.968 176.870 -0.265 0.000 1.128 162 L CA 0.677 55.305 54.840 -0.354 0.000 0.875 162 L CB 0.174 41.886 42.059 -0.578 0.000 1.171 162 L HN 0.940 nan 8.230 nan 0.000 0.463 163 T N 1.852 116.297 114.554 -0.181 0.000 3.622 163 T HA -0.178 4.160 4.350 -0.021 0.000 0.380 163 T C 1.131 175.735 174.700 -0.160 0.000 0.764 163 T CA 1.185 63.194 62.100 -0.152 0.000 1.908 163 T CB -2.386 66.384 68.868 -0.164 0.000 1.771 163 T HN 2.351 nan 8.240 nan 0.000 0.706 164 G N -1.082 107.636 108.800 -0.137 0.000 2.205 164 G HA2 -0.204 3.743 3.960 -0.021 0.000 0.261 164 G HA3 -0.204 3.743 3.960 -0.021 0.000 0.261 164 G C 0.032 174.863 174.900 -0.116 0.000 0.980 164 G CA -0.072 44.960 45.100 -0.114 0.000 0.632 164 G HN 0.901 nan 8.290 nan 0.000 0.533 165 L N 1.343 122.462 121.223 -0.174 0.000 2.455 165 L HA 0.378 4.706 4.340 -0.021 0.000 0.272 165 L C 1.365 178.201 176.870 -0.056 0.000 1.174 165 L CA -0.297 54.443 54.840 -0.166 0.000 0.869 165 L CB 0.541 42.314 42.059 -0.477 0.000 1.130 165 L HN 0.204 nan 8.230 nan 0.000 0.474 166 L N 3.653 124.877 121.223 0.002 0.000 2.654 166 L HA -0.054 4.273 4.340 -0.021 0.000 0.271 166 L C 0.340 177.339 176.870 0.215 0.000 1.169 166 L CA 0.078 54.923 54.840 0.008 0.000 0.947 166 L CB -0.180 41.747 42.059 -0.220 0.000 1.232 166 L HN 0.543 nan 8.230 nan 0.000 0.486 167 D N 4.099 124.629 120.400 0.217 0.000 2.338 167 D HA 0.259 4.887 4.640 -0.021 0.000 0.255 167 D C -0.113 176.330 176.300 0.238 0.000 1.237 167 D CA -0.163 53.966 54.000 0.216 0.000 0.883 167 D CB 0.660 41.538 40.800 0.130 0.000 1.087 167 D HN 0.252 nan 8.370 nan 0.000 0.485 168 L N 2.443 123.713 121.223 0.078 0.000 2.456 168 L HA 0.208 4.535 4.340 -0.021 0.000 0.272 168 L C 0.783 177.586 176.870 -0.112 0.000 1.189 168 L CA -0.576 54.131 54.840 -0.220 0.000 0.846 168 L CB 0.729 42.609 42.059 -0.297 0.000 1.111 168 L HN 0.466 nan 8.230 nan 0.000 0.475 169 A N 5.305 128.015 122.820 -0.183 0.000 2.981 169 A HA 0.254 4.562 4.320 -0.021 0.000 0.280 169 A C 1.106 178.679 177.584 -0.019 0.000 1.743 169 A CA -0.310 51.703 52.037 -0.040 0.000 1.430 169 A CB -0.572 18.414 19.000 -0.024 0.000 1.085 169 A HN 0.828 nan 8.150 nan 0.000 0.597 170 L N 0.842 122.081 121.223 0.026 0.000 2.633 170 L HA -0.109 4.219 4.340 -0.021 0.000 0.235 170 L C 2.469 179.366 176.870 0.044 0.000 1.163 170 L CA 1.068 55.931 54.840 0.039 0.000 0.859 170 L CB -0.224 41.885 42.059 0.084 0.000 0.973 170 L HN 0.860 nan 8.230 nan 0.000 0.451 171 E N 1.025 121.249 120.200 0.041 0.000 2.442 171 E HA -0.051 4.287 4.350 -0.021 0.000 0.195 171 E C 0.313 176.921 176.600 0.012 0.000 1.030 171 E CA 0.073 56.479 56.400 0.010 0.000 0.869 171 E CB 0.181 29.868 29.700 -0.021 0.000 0.857 171 E HN 0.355 nan 8.360 nan 0.000 0.505 172 K N 1.568 121.987 120.400 0.032 0.000 2.322 172 K HA 0.024 4.331 4.320 -0.021 0.000 0.283 172 K C 0.236 176.871 176.600 0.058 0.000 1.042 172 K CA 0.161 56.481 56.287 0.056 0.000 0.958 172 K CB 1.100 33.657 32.500 0.095 0.000 0.984 172 K HN -0.083 nan 8.250 nan 0.000 0.473 173 D N 1.912 122.348 120.400 0.059 0.000 2.144 173 D HA -0.232 4.395 4.640 -0.021 0.000 0.199 173 D C 1.488 177.828 176.300 0.067 0.000 0.984 173 D CA 1.361 55.388 54.000 0.045 0.000 0.834 173 D CB 0.045 40.868 40.800 0.040 0.000 0.955 173 D HN 0.618 nan 8.370 nan 0.000 0.465 174 Y N 0.353 120.663 120.300 0.015 0.000 2.128 174 Y HA -0.201 4.335 4.550 -0.022 0.000 0.284 174 Y C 2.073 178.019 175.900 0.077 0.000 1.154 174 Y CA 1.546 59.669 58.100 0.040 0.000 1.149 174 Y CB -0.456 38.034 38.460 0.050 0.000 0.976 174 Y HN -0.067 nan 8.280 nan 0.000 0.505 175 V N 0.654 120.596 119.914 0.046 0.000 2.358 175 V HA -0.262 3.845 4.120 -0.021 0.000 0.246 175 V C 2.373 178.432 176.094 -0.058 0.000 1.047 175 V CA 2.126 64.430 62.300 0.007 0.000 1.035 175 V CB -0.613 31.210 31.823 0.000 0.000 0.658 175 V HN 0.319 nan 8.190 nan 0.000 0.452 176 R N 0.123 120.592 120.500 -0.051 0.000 2.091 176 R HA -0.136 4.191 4.340 -0.021 0.000 0.238 176 R C 2.556 178.788 176.300 -0.112 0.000 1.136 176 R CA 1.779 57.840 56.100 -0.065 0.000 0.959 176 R CB -0.457 29.819 30.300 -0.040 0.000 0.856 176 R HN 0.453 nan 8.270 nan 0.000 0.437 177 S N 0.573 116.192 115.700 -0.135 0.000 2.387 177 S HA -0.036 4.421 4.470 -0.021 0.000 0.226 177 S C 1.620 176.088 174.600 -0.220 0.000 1.026 177 S CA 0.888 58.993 58.200 -0.158 0.000 0.972 177 S CB 0.060 63.180 63.200 -0.133 0.000 0.814 177 S HN 0.245 nan 8.310 nan 0.000 0.477 178 K N 0.998 121.215 120.400 -0.306 0.000 2.148 178 K HA 0.081 4.389 4.320 -0.021 0.000 0.204 178 K C 1.870 178.271 176.600 -0.332 0.000 1.050 178 K CA 0.797 56.894 56.287 -0.315 0.000 0.942 178 K CB -0.303 31.975 32.500 -0.370 0.000 0.724 178 K HN 0.411 nan 8.250 nan 0.000 0.446 179 I N 0.805 121.210 120.570 -0.275 0.000 2.277 179 I HA -0.175 3.983 4.170 -0.021 0.000 0.243 179 I C 2.506 178.455 176.117 -0.280 0.000 1.094 179 I CA 0.754 61.858 61.300 -0.327 0.000 1.393 179 I CB -0.374 37.516 38.000 -0.183 0.000 1.078 179 I HN 0.019 nan 8.210 nan 0.000 0.417 180 A N 0.505 123.185 122.820 -0.233 0.000 1.940 180 A HA -0.282 4.026 4.320 -0.021 0.000 0.219 180 A C 2.285 179.726 177.584 -0.238 0.000 1.176 180 A CA 2.029 53.924 52.037 -0.237 0.000 0.631 180 A CB -0.697 18.198 19.000 -0.175 0.000 0.814 180 A HN 0.525 nan 8.150 nan 0.000 0.446 181 E N -1.541 118.539 120.200 -0.200 0.000 2.118 181 E HA -0.264 4.074 4.350 -0.021 0.000 0.195 181 E C 1.831 178.361 176.600 -0.117 0.000 0.992 181 E CA 1.646 57.954 56.400 -0.152 0.000 0.804 181 E CB -0.349 29.270 29.700 -0.134 0.000 0.741 181 E HN 0.731 nan 8.360 nan 0.000 0.458 182 Y N 0.808 120.910 120.300 -0.331 0.000 2.163 182 Y HA -0.112 4.424 4.550 -0.022 0.000 0.288 182 Y C 2.022 177.800 175.900 -0.203 0.000 1.136 182 Y CA 1.867 59.778 58.100 -0.315 0.000 1.147 182 Y CB -0.323 37.695 38.460 -0.736 0.000 0.987 182 Y HN 0.017 nan 8.280 nan 0.000 0.509 183 M N 0.120 119.373 119.600 -0.577 0.000 2.175 183 M HA -0.188 4.279 4.480 -0.021 0.000 0.264 183 M C 1.686 177.824 176.300 -0.270 0.000 1.063 183 M CA 1.404 56.325 55.300 -0.631 0.000 1.119 183 M CB -0.357 31.760 32.600 -0.804 0.000 1.377 183 M HN 0.240 nan 8.290 nan 0.000 0.415 184 N N -0.333 118.197 118.700 -0.283 0.000 2.216 184 N HA -0.159 4.569 4.740 -0.021 0.000 0.183 184 N C 1.579 177.033 175.510 -0.092 0.000 1.017 184 N CA 1.113 53.963 53.050 -0.333 0.000 0.861 184 N CB -0.638 37.422 38.487 -0.711 0.000 0.986 184 N HN 0.567 nan 8.380 nan 0.000 0.428 185 H N 0.930 119.908 119.070 -0.153 0.000 2.319 185 H HA -0.049 4.494 4.556 -0.022 0.000 0.299 185 H C 1.998 177.317 175.328 -0.015 0.000 1.092 185 H CA 1.187 57.205 56.048 -0.051 0.000 1.302 185 H CB 0.051 29.790 29.762 -0.038 0.000 1.373 185 H HN 0.083 nan 8.280 nan 0.000 0.497 186 L N 0.429 121.582 121.223 -0.118 0.000 2.046 186 L HA -0.196 4.131 4.340 -0.021 0.000 0.208 186 L C 2.757 179.625 176.870 -0.002 0.000 1.077 186 L CA 0.967 55.730 54.840 -0.129 0.000 0.747 186 L CB -0.320 41.666 42.059 -0.123 0.000 0.896 186 L HN 0.373 nan 8.230 nan 0.000 0.432 187 I N 0.061 120.668 120.570 0.061 0.000 2.127 187 I HA -0.314 3.843 4.170 -0.021 0.000 0.241 187 I C 2.019 178.211 176.117 0.125 0.000 1.075 187 I CA 1.411 62.752 61.300 0.068 0.000 1.334 187 I CB -0.498 37.560 38.000 0.096 0.000 1.040 187 I HN 0.296 nan 8.210 nan 0.000 0.405 188 D N 0.792 121.294 120.400 0.169 0.000 2.263 188 D HA -0.108 4.519 4.640 -0.021 0.000 0.208 188 D C 2.120 178.551 176.300 0.217 0.000 0.971 188 D CA 1.100 55.232 54.000 0.221 0.000 0.867 188 D CB -0.121 40.829 40.800 0.249 0.000 0.929 188 D HN 0.403 nan 8.370 nan 0.000 0.492 189 I N -0.484 120.188 120.570 0.169 0.000 2.617 189 I HA -0.034 4.123 4.170 -0.021 0.000 0.256 189 I C 1.547 177.788 176.117 0.208 0.000 1.167 189 I CA 0.959 62.357 61.300 0.163 0.000 1.469 189 I CB 0.174 38.215 38.000 0.067 0.000 1.098 189 I HN 0.141 nan 8.210 nan 0.000 0.436 190 G N 0.923 109.831 108.800 0.180 0.000 2.173 190 G HA2 -0.164 3.783 3.960 -0.021 0.000 0.142 190 G HA3 -0.164 3.783 3.960 -0.021 0.000 0.142 190 G C 0.288 175.172 174.900 -0.026 0.000 1.019 190 G CA -0.047 45.162 45.100 0.181 0.000 0.699 190 G HN 0.202 nan 8.290 nan 0.000 0.495 191 V N -0.851 118.985 119.914 -0.130 0.000 2.811 191 V HA 0.745 4.853 4.120 -0.021 0.000 0.302 191 V C 1.239 177.098 176.094 -0.391 0.000 1.063 191 V CA 0.863 62.969 62.300 -0.322 0.000 1.088 191 V CB 1.478 33.056 31.823 -0.409 0.000 0.982 191 V HN 1.375 nan 8.190 nan 0.000 0.485 192 A N 2.985 125.487 122.820 -0.530 0.000 2.308 192 A HA 0.760 5.068 4.320 -0.021 0.000 0.217 192 A C 1.142 178.526 177.584 -0.333 0.000 1.216 192 A CA 0.618 52.322 52.037 -0.556 0.000 0.864 192 A CB -0.635 18.088 19.000 -0.462 0.000 0.902 192 A HN 2.121 nan 8.150 nan 0.000 0.499 193 G N -1.903 106.645 108.800 -0.421 0.000 2.315 193 G HA2 0.466 4.414 3.960 -0.021 0.000 0.294 193 G HA3 0.466 4.414 3.960 -0.021 0.000 0.294 193 G C -1.488 173.117 174.900 -0.492 0.000 1.300 193 G CA -0.758 44.268 45.100 -0.125 0.000 0.843 193 G HN 0.206 nan 8.290 nan 0.000 0.527 194 F N -0.625 119.351 119.950 0.044 0.000 2.613 194 F HA 0.737 5.252 4.527 -0.020 0.000 0.310 194 F C 0.267 175.692 175.800 -0.624 0.000 1.085 194 F CA -0.887 57.011 58.000 -0.170 0.000 0.945 194 F CB 2.573 41.467 39.000 -0.177 0.000 1.298 194 F HN 0.498 nan 8.300 nan 0.000 0.455 195 R N 2.672 122.890 120.500 -0.470 0.000 2.215 195 R HA 0.552 4.879 4.340 -0.021 0.000 0.336 195 R C -1.583 174.542 176.300 -0.292 0.000 0.996 195 R CA -0.428 55.146 56.100 -0.878 0.000 0.847 195 R CB 0.495 30.416 30.300 -0.632 0.000 1.127 195 R HN 0.790 nan 8.270 nan 0.000 0.465 196 L N 4.781 125.856 121.223 -0.247 0.000 2.356 196 L HA 0.159 4.486 4.340 -0.021 0.000 0.282 196 L C 0.087 176.949 176.870 -0.013 0.000 1.132 196 L CA -0.541 54.246 54.840 -0.088 0.000 0.923 196 L CB 0.424 42.441 42.059 -0.069 0.000 1.278 196 L HN 0.653 nan 8.230 nan 0.000 0.436 197 D N 3.706 124.141 120.400 0.059 0.000 2.488 197 D HA 0.197 4.824 4.640 -0.021 0.000 0.238 197 D C 0.898 177.295 176.300 0.162 0.000 1.138 197 D CA 0.732 54.827 54.000 0.157 0.000 0.873 197 D CB 0.852 41.822 40.800 0.283 0.000 1.183 197 D HN 0.710 nan 8.370 nan 0.000 0.458 198 A N 2.942 125.880 122.820 0.197 0.000 2.610 198 A HA -0.212 4.096 4.320 -0.021 0.000 0.299 198 A C 1.702 179.381 177.584 0.158 0.000 1.487 198 A CA 1.110 53.304 52.037 0.263 0.000 0.743 198 A CB -1.990 17.244 19.000 0.391 0.000 1.070 198 A HN 0.439 nan 8.150 nan 0.000 0.439 199 S N -0.508 115.203 115.700 0.019 0.000 2.406 199 S HA -0.097 4.360 4.470 -0.021 0.000 0.228 199 S C 1.818 176.315 174.600 -0.171 0.000 1.020 199 S CA 1.249 59.413 58.200 -0.060 0.000 0.965 199 S CB -0.083 63.007 63.200 -0.183 0.000 0.798 199 S HN 0.860 nan 8.310 nan 0.000 0.488 200 K N 0.916 121.125 120.400 -0.318 0.000 2.209 200 K HA -0.144 4.163 4.320 -0.021 0.000 0.204 200 K C 0.974 177.353 176.600 -0.368 0.000 1.048 200 K CA 1.177 57.234 56.287 -0.382 0.000 0.940 200 K CB -0.122 32.094 32.500 -0.472 0.000 0.729 200 K HN 0.438 nan 8.250 nan 0.000 0.451 201 H N -0.420 118.649 119.070 -0.002 0.000 2.526 201 H HA 0.190 4.733 4.556 -0.021 0.000 0.274 201 H C 0.022 175.325 175.328 -0.043 0.000 0.999 201 H CA 0.325 56.354 56.048 -0.032 0.000 1.157 201 H CB 0.055 29.833 29.762 0.026 0.000 1.407 201 H HN 0.178 nan 8.280 nan 0.000 0.568 202 M N -0.227 119.414 119.600 0.068 0.000 2.465 202 M HA 0.188 4.656 4.480 -0.021 0.000 0.316 202 M C -0.991 175.372 176.300 0.105 0.000 1.121 202 M CA -0.814 54.550 55.300 0.106 0.000 0.934 202 M CB 2.371 35.076 32.600 0.175 0.000 1.692 202 M HN 0.002 nan 8.290 nan 0.000 0.444 203 W N 2.579 123.928 121.300 0.082 0.000 2.216 203 W HA 0.236 4.893 4.660 -0.005 0.000 0.326 203 W C -1.772 174.686 176.519 -0.102 0.000 1.319 203 W CA -0.941 56.394 57.345 -0.016 0.000 1.213 203 W CB -0.113 29.331 29.460 -0.027 0.000 1.171 203 W HN 0.492 nan 8.180 nan 0.000 0.557 204 P HA -0.204 nan 4.420 nan 0.000 0.216 204 P C 1.690 178.970 177.300 -0.035 0.000 1.150 204 P CA 2.395 65.321 63.100 -0.289 0.000 0.843 204 P CB 0.126 31.509 31.700 -0.528 0.000 0.787 205 G N -0.655 108.165 108.800 0.032 0.000 2.422 205 G HA2 -0.207 3.741 3.960 -0.021 0.000 0.218 205 G HA3 -0.207 3.741 3.960 -0.021 0.000 0.218 205 G C 1.251 176.169 174.900 0.031 0.000 1.140 205 G CA 0.667 45.774 45.100 0.012 0.000 0.775 205 G HN 0.186 nan 8.290 nan 0.000 0.545 206 D N 0.521 120.978 120.400 0.096 0.000 2.149 206 D HA -0.008 4.619 4.640 -0.021 0.000 0.201 206 D C 2.562 178.900 176.300 0.064 0.000 0.972 206 D CA 0.291 54.344 54.000 0.088 0.000 0.835 206 D CB 0.024 40.925 40.800 0.167 0.000 0.966 206 D HN 0.350 nan 8.370 nan 0.000 0.476 207 I N 0.918 121.538 120.570 0.083 0.000 2.202 207 I HA -0.214 3.944 4.170 -0.021 0.000 0.242 207 I C 2.540 178.671 176.117 0.022 0.000 1.091 207 I CA 0.828 62.164 61.300 0.060 0.000 1.368 207 I CB -0.199 37.870 38.000 0.115 0.000 1.058 207 I HN -0.075 nan 8.210 nan 0.000 0.410 208 K N 1.741 122.156 120.400 0.025 0.000 2.001 208 K HA -0.253 4.054 4.320 -0.021 0.000 0.214 208 K C 2.165 178.762 176.600 -0.005 0.000 1.050 208 K CA 2.093 58.386 56.287 0.010 0.000 0.934 208 K CB -0.285 32.221 32.500 0.011 0.000 0.718 208 K HN 0.299 nan 8.250 nan 0.000 0.443 209 A N 1.232 124.049 122.820 -0.005 0.000 1.986 209 A HA -0.163 4.144 4.320 -0.021 0.000 0.220 209 A C 2.205 179.773 177.584 -0.027 0.000 1.171 209 A CA 1.690 53.719 52.037 -0.014 0.000 0.640 209 A CB -0.520 18.473 19.000 -0.012 0.000 0.811 209 A HN 0.415 nan 8.150 nan 0.000 0.451 210 I N -0.652 119.898 120.570 -0.034 0.000 2.406 210 I HA -0.164 3.993 4.170 -0.021 0.000 0.249 210 I C 2.106 178.172 176.117 -0.084 0.000 1.122 210 I CA 0.705 61.965 61.300 -0.066 0.000 1.431 210 I CB -0.218 37.737 38.000 -0.076 0.000 1.087 210 I HN 0.269 nan 8.210 nan 0.000 0.424 211 L N 0.095 121.279 121.223 -0.065 0.000 2.156 211 L HA -0.148 4.179 4.340 -0.021 0.000 0.208 211 L C 1.807 178.652 176.870 -0.041 0.000 1.095 211 L CA 0.884 55.685 54.840 -0.065 0.000 0.770 211 L CB -0.662 41.368 42.059 -0.049 0.000 0.914 211 L HN 0.229 nan 8.230 nan 0.000 0.439 212 D N 0.706 121.089 120.400 -0.028 0.000 2.309 212 D HA -0.134 4.493 4.640 -0.021 0.000 0.212 212 D C 1.826 178.120 176.300 -0.010 0.000 0.968 212 D CA 1.087 55.079 54.000 -0.013 0.000 0.882 212 D CB 0.103 40.898 40.800 -0.009 0.000 0.918 212 D HN 0.356 nan 8.370 nan 0.000 0.503 213 K N -0.317 120.066 120.400 -0.029 0.000 2.393 213 K HA 0.061 4.368 4.320 -0.021 0.000 0.193 213 K C 0.133 176.715 176.600 -0.031 0.000 1.026 213 K CA -0.317 55.953 56.287 -0.028 0.000 1.064 213 K CB 0.670 33.134 32.500 -0.060 0.000 0.833 213 K HN -0.042 nan 8.250 nan 0.000 0.521 214 L N 1.516 122.715 121.223 -0.040 0.000 2.349 214 L HA 0.122 4.449 4.340 -0.021 0.000 0.275 214 L C 0.594 177.515 176.870 0.085 0.000 1.115 214 L CA 0.141 54.954 54.840 -0.044 0.000 0.820 214 L CB 0.346 42.371 42.059 -0.057 0.000 1.135 214 L HN 0.138 nan 8.230 nan 0.000 0.445 215 H N 1.445 120.514 119.070 -0.002 0.000 2.465 215 H HA 0.156 4.699 4.556 -0.022 0.000 0.367 215 H C -0.114 175.219 175.328 0.007 0.000 1.737 215 H CA -0.466 55.586 56.048 0.008 0.000 1.447 215 H CB 0.606 30.381 29.762 0.022 0.000 1.620 215 H HN 0.592 nan 8.280 nan 0.000 0.587 216 N N -0.229 118.564 118.700 0.155 0.000 2.466 216 N HA 0.210 4.938 4.740 -0.021 0.000 0.294 216 N C -0.566 174.985 175.510 0.069 0.000 1.129 216 N CA -0.689 52.401 53.050 0.067 0.000 0.931 216 N CB 1.235 39.746 38.487 0.040 0.000 1.193 216 N HN 0.209 nan 8.380 nan 0.000 0.500 217 L N 1.221 122.431 121.223 -0.021 0.000 2.516 217 L HA -0.054 4.273 4.340 -0.021 0.000 0.288 217 L C 1.122 178.106 176.870 0.190 0.000 1.246 217 L CA 0.114 54.918 54.840 -0.061 0.000 0.844 217 L CB 0.034 41.754 42.059 -0.565 0.000 1.106 217 L HN 0.626 nan 8.230 nan 0.000 0.509 218 N N 1.324 120.232 118.700 0.347 0.000 2.417 218 N HA -0.094 4.634 4.740 -0.021 0.000 0.272 218 N C 1.041 176.759 175.510 0.347 0.000 1.304 218 N CA 0.347 53.611 53.050 0.356 0.000 0.906 218 N CB 0.800 39.561 38.487 0.457 0.000 1.135 218 N HN 0.677 nan 8.380 nan 0.000 0.483 219 S N 2.988 118.788 115.700 0.166 0.000 2.537 219 S HA -0.075 4.382 4.470 -0.021 0.000 0.240 219 S C 1.169 175.764 174.600 -0.009 0.000 0.981 219 S CA 0.411 58.669 58.200 0.097 0.000 0.948 219 S CB -0.002 63.222 63.200 0.040 0.000 0.759 219 S HN 0.577 nan 8.310 nan 0.000 0.531 220 N N 0.179 118.811 118.700 -0.114 0.000 2.354 220 N HA 0.027 4.755 4.740 -0.021 0.000 0.179 220 N C 0.778 176.034 175.510 -0.423 0.000 1.021 220 N CA 0.988 53.820 53.050 -0.363 0.000 0.887 220 N CB -0.093 37.988 38.487 -0.678 0.000 0.974 220 N HN 0.610 nan 8.380 nan 0.000 0.437 221 W N -0.355 120.841 121.300 -0.173 0.000 2.901 221 W HA 0.302 4.949 4.660 -0.022 0.000 0.281 221 W C -0.082 176.042 176.519 -0.658 0.000 1.167 221 W CA -0.209 56.861 57.345 -0.458 0.000 1.506 221 W CB 0.072 29.111 29.460 -0.700 0.000 0.985 221 W HN -0.177 nan 8.180 nan 0.000 0.590 222 F N 0.574 120.631 119.950 0.179 0.000 2.556 222 F HA 0.472 4.988 4.527 -0.019 0.000 0.327 222 F C -1.970 173.860 175.800 0.051 0.000 1.059 222 F CA -2.825 55.233 58.000 0.097 0.000 0.953 222 F CB -0.066 38.983 39.000 0.080 0.000 1.227 222 F HN -0.466 nan 8.300 nan 0.000 0.478 223 P HA 0.186 nan 4.420 nan 0.000 0.268 223 P C -0.851 176.520 177.300 0.119 0.000 1.205 223 P CA -0.256 62.922 63.100 0.129 0.000 0.771 223 P CB 0.449 32.213 31.700 0.105 0.000 0.858 224 A N 3.011 125.875 122.820 0.074 0.000 2.561 224 A HA 0.379 4.686 4.320 -0.021 0.000 0.234 224 A C 1.524 179.138 177.584 0.050 0.000 1.055 224 A CA 0.780 52.850 52.037 0.056 0.000 0.756 224 A CB -1.295 17.724 19.000 0.031 0.000 0.986 224 A HN 0.919 nan 8.150 nan 0.000 0.505 225 G N 1.224 110.048 108.800 0.041 0.000 2.148 225 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.254 225 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.254 225 G C 0.388 175.303 174.900 0.025 0.000 0.981 225 G CA 0.401 45.519 45.100 0.029 0.000 0.670 225 G HN 1.223 nan 8.290 nan 0.000 0.528 226 S N 1.016 116.734 115.700 0.030 0.000 2.430 226 S HA 0.359 4.817 4.470 -0.021 0.000 0.282 226 S C 0.691 175.261 174.600 -0.050 0.000 1.186 226 S CA -0.041 58.153 58.200 -0.010 0.000 1.060 226 S CB 0.718 63.908 63.200 -0.016 0.000 0.966 226 S HN 0.436 nan 8.310 nan 0.000 0.501 227 K N 4.759 125.136 120.400 -0.038 0.000 2.270 227 K HA 0.250 4.557 4.320 -0.021 0.000 0.276 227 K C -2.212 174.358 176.600 -0.050 0.000 1.023 227 K CA -1.784 54.484 56.287 -0.032 0.000 0.955 227 K CB 0.381 32.865 32.500 -0.028 0.000 0.975 227 K HN 0.343 nan 8.250 nan 0.000 0.471 228 P HA -0.084 nan 4.420 nan 0.000 0.269 228 P C -0.570 176.798 177.300 0.112 0.000 1.209 228 P CA -0.183 62.919 63.100 0.003 0.000 0.776 228 P CB 0.403 32.165 31.700 0.103 0.000 0.876 229 F N 3.838 123.773 119.950 -0.024 0.000 2.484 229 F HA 0.270 4.785 4.527 -0.021 0.000 0.360 229 F C -0.126 175.740 175.800 0.110 0.000 1.101 229 F CA -0.647 57.365 58.000 0.020 0.000 1.251 229 F CB -0.027 39.015 39.000 0.069 0.000 1.132 229 F HN 0.097 nan 8.300 nan 0.000 0.570 230 I N 8.197 128.575 120.570 -0.319 0.000 2.468 230 I HA 0.154 4.312 4.170 -0.021 0.000 0.285 230 I C -1.403 174.472 176.117 -0.403 0.000 1.039 230 I CA -0.720 60.396 61.300 -0.307 0.000 1.074 230 I CB 1.117 39.042 38.000 -0.125 0.000 1.228 230 I HN 0.515 nan 8.210 nan 0.000 0.436 231 Y N 3.195 123.161 120.300 -0.556 0.000 2.326 231 Y HA 0.702 5.239 4.550 -0.022 0.000 0.331 231 Y C -0.141 175.670 175.900 -0.148 0.000 0.962 231 Y CA -1.447 56.434 58.100 -0.365 0.000 1.167 231 Y CB 0.602 38.806 38.460 -0.427 0.000 1.148 231 Y HN 0.479 nan 8.280 nan 0.000 0.463 232 Q N 2.537 122.343 119.800 0.008 0.000 2.304 232 Q HA 0.119 4.447 4.340 -0.021 0.000 0.260 232 Q C -0.258 175.748 176.000 0.010 0.000 0.965 232 Q CA -0.238 55.551 55.803 -0.023 0.000 0.898 232 Q CB 1.023 29.755 28.738 -0.010 0.000 1.196 232 Q HN 0.701 nan 8.270 nan 0.000 0.402 233 E N 3.115 123.319 120.200 0.007 0.000 1.996 233 E HA 0.190 4.528 4.350 -0.021 0.000 0.280 233 E C -1.447 175.185 176.600 0.053 0.000 1.092 233 E CA -0.204 56.271 56.400 0.124 0.000 0.862 233 E CB 0.416 30.206 29.700 0.150 0.000 1.066 233 E HN 0.299 nan 8.360 nan 0.000 0.396 234 V N 6.896 126.871 119.914 0.102 0.000 2.525 234 V HA 0.304 4.411 4.120 -0.021 0.000 0.299 234 V C 0.023 176.171 176.094 0.089 0.000 1.034 234 V CA -0.670 61.592 62.300 -0.065 0.000 0.863 234 V CB 1.771 33.423 31.823 -0.285 0.000 0.999 234 V HN 0.588 nan 8.190 nan 0.000 0.423 235 I N 3.999 124.494 120.570 -0.125 0.000 2.276 235 I HA 0.311 4.469 4.170 -0.021 0.000 0.290 235 I C -0.461 175.582 176.117 -0.124 0.000 1.109 235 I CA 0.123 61.256 61.300 -0.278 0.000 1.229 235 I CB 0.526 38.162 38.000 -0.607 0.000 1.452 235 I HN 0.559 nan 8.210 nan 0.000 0.497 236 D N 6.875 127.281 120.400 0.011 0.000 2.440 236 D HA 0.357 4.985 4.640 -0.021 0.000 0.239 236 D C 0.107 176.441 176.300 0.057 0.000 1.084 236 D CA -0.320 53.691 54.000 0.019 0.000 0.843 236 D CB 1.295 42.120 40.800 0.042 0.000 1.097 236 D HN 0.382 nan 8.370 nan 0.000 0.531 237 L N 3.065 124.303 121.223 0.026 0.000 2.857 237 L HA 0.503 4.830 4.340 -0.021 0.000 0.249 237 L C 1.068 177.967 176.870 0.049 0.000 1.172 237 L CA -0.127 54.745 54.840 0.053 0.000 0.980 237 L CB -0.105 41.971 42.059 0.029 0.000 1.299 237 L HN 0.668 nan 8.230 nan 0.000 0.535 238 G N -0.528 108.295 108.800 0.038 0.000 2.712 238 G HA2 0.098 4.046 3.960 -0.021 0.000 0.683 238 G HA3 0.098 4.046 3.960 -0.021 0.000 0.683 238 G C 0.551 175.460 174.900 0.015 0.000 1.320 238 G CA -0.370 44.748 45.100 0.030 0.000 0.847 238 G HN 0.518 nan 8.290 nan 0.000 0.553 239 G N -0.905 107.903 108.800 0.013 0.000 2.187 239 G HA2 -0.027 3.920 3.960 -0.021 0.000 0.261 239 G HA3 -0.027 3.920 3.960 -0.021 0.000 0.261 239 G C 0.250 175.158 174.900 0.014 0.000 1.000 239 G CA 2.006 47.112 45.100 0.010 0.000 0.718 239 G HN 1.459 nan 8.290 nan 0.000 0.519 240 E N -0.577 119.633 120.200 0.018 0.000 2.314 240 E HA 0.466 4.803 4.350 -0.021 0.000 0.272 240 E C -1.300 175.318 176.600 0.030 0.000 0.884 240 E CA -1.845 54.573 56.400 0.030 0.000 0.753 240 E CB 1.948 31.663 29.700 0.025 0.000 1.213 240 E HN -0.011 nan 8.360 nan 0.000 0.432 241 P HA -0.148 nan 4.420 nan 0.000 0.216 241 P C 0.465 177.780 177.300 0.026 0.000 1.153 241 P CA 1.128 64.245 63.100 0.028 0.000 0.858 241 P CB 0.228 31.944 31.700 0.027 0.000 0.789 242 I N 0.778 121.365 120.570 0.028 0.000 2.533 242 I HA 0.050 4.208 4.170 -0.021 0.000 0.284 242 I C 0.956 177.097 176.117 0.040 0.000 1.109 242 I CA 0.114 61.435 61.300 0.035 0.000 1.412 242 I CB 0.204 38.221 38.000 0.028 0.000 1.396 242 I HN -0.148 nan 8.210 nan 0.000 0.543 243 K N 4.146 124.574 120.400 0.046 0.000 2.208 243 K HA 0.304 4.612 4.320 -0.021 0.000 0.247 243 K C 0.854 177.481 176.600 0.045 0.000 0.953 243 K CA -0.500 55.801 56.287 0.022 0.000 0.837 243 K CB 1.793 34.284 32.500 -0.015 0.000 1.131 243 K HN 0.630 nan 8.250 nan 0.000 0.431 244 S N -0.459 115.244 115.700 0.005 0.000 2.453 244 S HA -0.152 4.305 4.470 -0.021 0.000 0.231 244 S C 1.702 176.156 174.600 -0.244 0.000 1.005 244 S CA 1.325 59.528 58.200 0.006 0.000 0.949 244 S CB -0.309 62.936 63.200 0.074 0.000 0.774 244 S HN 0.614 nan 8.310 nan 0.000 0.510 245 S N 2.515 117.869 115.700 -0.577 0.000 2.419 245 S HA -0.169 4.288 4.470 -0.021 0.000 0.235 245 S C 1.275 175.421 174.600 -0.758 0.000 1.019 245 S CA 1.180 58.519 58.200 -1.436 0.000 0.982 245 S CB -0.742 62.011 63.200 -0.746 0.000 0.789 245 S HN 0.475 nan 8.310 nan 0.000 0.490 246 D N 0.627 120.870 120.400 -0.261 0.000 2.311 246 D HA -0.074 4.553 4.640 -0.021 0.000 0.212 246 D C 0.430 176.609 176.300 -0.202 0.000 0.972 246 D CA 0.995 54.893 54.000 -0.171 0.000 0.887 246 D CB -0.271 40.440 40.800 -0.147 0.000 0.915 246 D HN 0.623 nan 8.370 nan 0.000 0.497 247 Y N -1.039 119.204 120.300 -0.094 0.000 2.555 247 Y HA 0.143 4.689 4.550 -0.007 0.000 0.259 247 Y C 1.300 177.360 175.900 0.265 0.000 1.179 247 Y CA -0.528 57.615 58.100 0.073 0.000 1.230 247 Y CB -0.065 38.443 38.460 0.080 0.000 1.146 247 Y HN -0.177 nan 8.280 nan 0.000 0.526 248 F N -0.322 119.763 119.950 0.225 0.000 2.293 248 F HA 0.012 4.525 4.527 -0.023 0.000 0.300 248 F C 2.285 178.249 175.800 0.274 0.000 1.086 248 F CA 0.855 58.988 58.000 0.223 0.000 1.375 248 F CB -1.131 37.950 39.000 0.135 0.000 1.045 248 F HN 0.141 nan 8.300 nan 0.000 0.516 249 G N -0.485 108.537 108.800 0.370 0.000 2.559 249 G HA2 -0.191 3.757 3.960 -0.021 0.000 0.216 249 G HA3 -0.191 3.757 3.960 -0.021 0.000 0.216 249 G C 1.395 176.427 174.900 0.220 0.000 1.126 249 G CA 0.469 45.735 45.100 0.278 0.000 0.778 249 G HN 0.280 nan 8.290 nan 0.000 0.543 250 N N 0.180 119.008 118.700 0.213 0.000 2.220 250 N HA 0.249 4.977 4.740 -0.021 0.000 0.195 250 N C 1.106 176.619 175.510 0.005 0.000 1.123 250 N CA 0.877 53.984 53.050 0.095 0.000 0.874 250 N CB 1.609 40.169 38.487 0.121 0.000 0.995 250 N HN 0.431 nan 8.380 nan 0.000 0.498 251 G N 0.297 109.171 108.800 0.123 0.000 2.291 251 G HA2 -0.032 3.915 3.960 -0.021 0.000 0.249 251 G HA3 -0.032 3.915 3.960 -0.021 0.000 0.249 251 G C -1.245 173.855 174.900 0.334 0.000 1.340 251 G CA -0.913 44.187 45.100 -0.000 0.000 1.017 251 G HN -0.014 nan 8.290 nan 0.000 0.470 252 R N -0.710 119.922 120.500 0.219 0.000 2.649 252 R HA 0.582 4.910 4.340 -0.021 0.000 0.270 252 R C 0.046 176.471 176.300 0.208 0.000 1.105 252 R CA 0.213 56.442 56.100 0.215 0.000 1.193 252 R CB 1.246 31.644 30.300 0.163 0.000 1.120 252 R HN 1.245 nan 8.270 nan 0.000 0.561 253 V N -2.533 117.517 119.914 0.227 0.000 2.841 253 V HA 0.367 4.474 4.120 -0.021 0.000 0.310 253 V C 0.052 176.264 176.094 0.196 0.000 1.090 253 V CA -1.138 61.296 62.300 0.224 0.000 0.930 253 V CB 1.754 33.755 31.823 0.296 0.000 1.014 253 V HN 0.916 nan 8.190 nan 0.000 0.425 254 T N -0.063 114.611 114.554 0.199 0.000 2.853 254 T HA 0.321 4.659 4.350 -0.021 0.000 0.298 254 T C 0.040 174.824 174.700 0.140 0.000 0.978 254 T CA 0.160 62.377 62.100 0.195 0.000 1.152 254 T CB 0.794 69.735 68.868 0.123 0.000 0.914 254 T HN 1.051 nan 8.240 nan 0.000 0.539 255 E N 2.642 122.836 120.200 -0.010 0.000 2.069 255 E HA 0.280 4.617 4.350 -0.021 0.000 0.254 255 E C -0.133 176.279 176.600 -0.314 0.000 1.088 255 E CA -1.045 55.288 56.400 -0.111 0.000 1.017 255 E CB -0.895 28.707 29.700 -0.164 0.000 1.226 255 E HN 0.683 nan 8.360 nan 0.000 0.458 256 F N 1.831 121.720 119.950 -0.101 0.000 2.333 256 F HA -0.109 4.404 4.527 -0.023 0.000 0.300 256 F C 1.732 177.419 175.800 -0.187 0.000 1.083 256 F CA 1.052 58.976 58.000 -0.127 0.000 1.395 256 F CB 0.100 39.118 39.000 0.031 0.000 1.056 256 F HN 0.351 nan 8.300 nan 0.000 0.529 257 K N -1.222 119.144 120.400 -0.056 0.000 2.283 257 K HA -0.197 4.111 4.320 -0.021 0.000 0.202 257 K C 1.730 178.092 176.600 -0.396 0.000 1.048 257 K CA 0.927 57.167 56.287 -0.079 0.000 0.948 257 K CB -0.351 32.213 32.500 0.106 0.000 0.742 257 K HN 0.287 nan 8.250 nan 0.000 0.458 258 Y N 1.243 120.997 120.300 -0.909 0.000 2.070 258 Y HA -0.191 4.347 4.550 -0.021 0.000 0.279 258 Y C 2.408 178.108 175.900 -0.333 0.000 1.134 258 Y CA 2.037 59.582 58.100 -0.925 0.000 1.113 258 Y CB -0.602 37.323 38.460 -0.892 0.000 0.981 258 Y HN 0.034 nan 8.280 nan 0.000 0.487 259 G N -0.901 107.774 108.800 -0.208 0.000 2.534 259 G HA2 -0.082 3.866 3.960 -0.021 0.000 0.217 259 G HA3 -0.082 3.866 3.960 -0.021 0.000 0.217 259 G C 1.599 176.440 174.900 -0.098 0.000 1.128 259 G CA 0.686 45.703 45.100 -0.138 0.000 0.784 259 G HN 0.603 nan 8.290 nan 0.000 0.542 260 A N 0.963 123.745 122.820 -0.062 0.000 1.855 260 A HA 0.132 4.440 4.320 -0.021 0.000 0.213 260 A C 2.323 179.904 177.584 -0.005 0.000 1.195 260 A CA 1.312 53.346 52.037 -0.005 0.000 0.610 260 A CB -0.173 18.864 19.000 0.061 0.000 0.837 260 A HN 0.167 nan 8.150 nan 0.000 0.444 261 K N -0.628 119.818 120.400 0.077 0.000 2.217 261 K HA 0.000 4.307 4.320 -0.021 0.000 0.202 261 K C 1.787 178.347 176.600 -0.067 0.000 1.051 261 K CA 0.720 57.107 56.287 0.166 0.000 0.952 261 K CB -0.409 32.380 32.500 0.481 0.000 0.736 261 K HN 0.399 nan 8.250 nan 0.000 0.453 262 L N 0.737 121.842 121.223 -0.197 0.000 2.109 262 L HA 0.007 4.334 4.340 -0.021 0.000 0.207 262 L C 2.042 178.664 176.870 -0.414 0.000 1.086 262 L CA 1.771 56.304 54.840 -0.510 0.000 0.760 262 L CB -0.880 40.846 42.059 -0.554 0.000 0.910 262 L HN 0.154 nan 8.230 nan 0.000 0.437 263 G N -2.205 106.414 108.800 -0.301 0.000 2.448 263 G HA2 -0.174 3.773 3.960 -0.021 0.000 0.218 263 G HA3 -0.174 3.773 3.960 -0.021 0.000 0.218 263 G C 1.396 176.008 174.900 -0.480 0.000 1.135 263 G CA 0.997 45.892 45.100 -0.343 0.000 0.784 263 G HN 0.412 nan 8.290 nan 0.000 0.543 264 T N 0.824 115.160 114.554 -0.364 0.000 2.737 264 T HA -0.080 4.258 4.350 -0.021 0.000 0.265 264 T C 2.558 177.133 174.700 -0.207 0.000 1.038 264 T CA 1.134 63.055 62.100 -0.298 0.000 1.144 264 T CB -0.205 68.667 68.868 0.007 0.000 0.866 264 T HN 0.050 nan 8.240 nan 0.000 0.434 265 V N 2.027 121.823 119.914 -0.197 0.000 2.237 265 V HA -0.136 3.971 4.120 -0.021 0.000 0.245 265 V C 2.544 178.462 176.094 -0.292 0.000 1.046 265 V CA 1.285 63.456 62.300 -0.214 0.000 1.007 265 V CB -0.574 31.034 31.823 -0.359 0.000 0.638 265 V HN 0.404 nan 8.190 nan 0.000 0.445 266 I N 0.131 120.472 120.570 -0.382 0.000 2.208 266 I HA -0.229 3.928 4.170 -0.021 0.000 0.245 266 I C 2.492 178.455 176.117 -0.256 0.000 1.097 266 I CA 1.764 62.856 61.300 -0.346 0.000 1.363 266 I CB -1.248 36.541 38.000 -0.352 0.000 1.051 266 I HN 0.339 nan 8.210 nan 0.000 0.413 267 R N 0.860 121.170 120.500 -0.316 0.000 2.316 267 R HA -0.029 4.298 4.340 -0.021 0.000 0.202 267 R C 0.326 176.615 176.300 -0.019 0.000 1.029 267 R CA 0.013 55.954 56.100 -0.265 0.000 1.018 267 R CB -0.072 29.770 30.300 -0.763 0.000 0.888 267 R HN 0.298 nan 8.270 nan 0.000 0.471 268 K N -0.415 119.954 120.400 -0.051 0.000 3.096 268 K HA -0.171 4.136 4.320 -0.021 0.000 0.266 268 K C -1.056 175.690 176.600 0.244 0.000 1.043 268 K CA 0.366 56.680 56.287 0.045 0.000 0.758 268 K CB -0.970 31.539 32.500 0.014 0.000 1.260 268 K HN 0.148 nan 8.250 nan 0.000 0.481 269 W N 1.039 122.322 121.300 -0.027 0.000 2.261 269 W HA 0.218 4.865 4.660 -0.021 0.000 0.323 269 W C 1.280 177.808 176.519 0.015 0.000 1.243 269 W CA -0.762 56.579 57.345 -0.007 0.000 1.210 269 W CB 0.150 29.609 29.460 -0.002 0.000 1.149 269 W HN 0.295 nan 8.180 nan 0.000 0.562 270 N N 1.081 119.893 118.700 0.186 0.000 2.716 270 N HA -0.236 4.491 4.740 -0.021 0.000 0.250 270 N C 0.907 176.490 175.510 0.123 0.000 1.033 270 N CA 2.085 55.202 53.050 0.111 0.000 0.727 270 N CB -0.992 37.571 38.487 0.126 0.000 0.950 270 N HN 0.924 nan 8.380 nan 0.000 0.541 271 G N -1.685 107.182 108.800 0.113 0.000 2.212 271 G HA2 -0.356 3.592 3.960 -0.021 0.000 0.266 271 G HA3 -0.356 3.592 3.960 -0.021 0.000 0.266 271 G C 0.012 174.994 174.900 0.136 0.000 0.978 271 G CA 0.551 45.718 45.100 0.111 0.000 0.632 271 G HN 0.649 nan 8.290 nan 0.000 0.537 272 E N 0.886 121.187 120.200 0.169 0.000 2.398 272 E HA 0.462 4.799 4.350 -0.021 0.000 0.263 272 E C 0.562 177.083 176.600 -0.131 0.000 1.046 272 E CA 0.644 57.144 56.400 0.167 0.000 0.908 272 E CB 0.386 30.224 29.700 0.229 0.000 0.963 272 E HN 0.665 nan 8.360 nan 0.000 0.431 273 K N 1.543 121.672 120.400 -0.451 0.000 2.556 273 K HA 0.282 4.589 4.320 -0.021 0.000 0.274 273 K C 0.330 176.690 176.600 -0.400 0.000 0.966 273 K CA -0.818 55.202 56.287 -0.445 0.000 0.865 273 K CB 0.875 33.083 32.500 -0.486 0.000 1.444 273 K HN 0.321 nan 8.250 nan 0.000 0.433 274 M N 1.085 120.501 119.600 -0.307 0.000 2.195 274 M HA -0.200 4.268 4.480 -0.021 0.000 0.260 274 M C 1.909 178.206 176.300 -0.006 0.000 1.066 274 M CA 2.406 57.547 55.300 -0.266 0.000 1.089 274 M CB -0.511 31.901 32.600 -0.313 0.000 1.377 274 M HN 0.877 nan 8.290 nan 0.000 0.411 275 S N -0.268 115.441 115.700 0.016 0.000 2.465 275 S HA -0.169 4.288 4.470 -0.021 0.000 0.241 275 S C 1.543 176.376 174.600 0.389 0.000 1.000 275 S CA 0.893 59.265 58.200 0.287 0.000 0.964 275 S CB -0.702 62.588 63.200 0.150 0.000 0.763 275 S HN 0.433 nan 8.310 nan 0.000 0.512 276 Y N 1.619 122.009 120.300 0.151 0.000 2.373 276 Y HA 0.288 4.826 4.550 -0.021 0.000 0.293 276 Y C 1.950 177.982 175.900 0.222 0.000 1.129 276 Y CA -0.616 57.585 58.100 0.169 0.000 1.226 276 Y CB -0.837 37.759 38.460 0.226 0.000 1.000 276 Y HN 0.286 nan 8.280 nan 0.000 0.549 277 L N 0.223 121.566 121.223 0.201 0.000 2.642 277 L HA -0.182 4.145 4.340 -0.021 0.000 0.236 277 L C 2.342 179.062 176.870 -0.250 0.000 1.169 277 L CA 0.809 55.594 54.840 -0.091 0.000 0.851 277 L CB -0.442 41.347 42.059 -0.450 0.000 0.968 277 L HN 0.155 nan 8.230 nan 0.000 0.453 278 K N 1.788 121.845 120.400 -0.572 0.000 2.063 278 K HA -0.205 4.103 4.320 -0.021 0.000 0.208 278 K C 1.280 177.552 176.600 -0.546 0.000 1.048 278 K CA 1.921 57.509 56.287 -1.165 0.000 0.928 278 K CB 0.013 31.880 32.500 -1.055 0.000 0.713 278 K HN 0.437 nan 8.250 nan 0.000 0.442 279 N N -0.009 118.582 118.700 -0.181 0.000 2.378 279 N HA -0.077 4.651 4.740 -0.021 0.000 0.243 279 N C -0.471 175.093 175.510 0.090 0.000 1.137 279 N CA -0.433 52.572 53.050 -0.074 0.000 0.862 279 N CB -0.607 37.855 38.487 -0.041 0.000 1.116 279 N HN 0.285 nan 8.380 nan 0.000 0.499 280 W N 1.268 122.376 121.300 -0.320 0.000 2.274 280 W HA 0.266 4.915 4.660 -0.019 0.000 0.345 280 W C 0.706 176.912 176.519 -0.522 0.000 1.265 280 W CA 1.787 58.730 57.345 -0.670 0.000 1.293 280 W CB 0.377 29.380 29.460 -0.761 0.000 1.175 280 W HN 0.475 nan 8.180 nan 0.000 0.577 281 G N 2.826 110.885 108.800 -1.235 0.000 2.443 281 G HA2 -0.303 3.644 3.960 -0.021 0.000 0.209 281 G HA3 -0.303 3.644 3.960 -0.021 0.000 0.209 281 G C 0.539 175.056 174.900 -0.638 0.000 1.176 281 G CA 0.168 44.633 45.100 -1.059 0.000 1.074 281 G HN 0.560 nan 8.290 nan 0.000 0.577 282 E N 0.302 120.408 120.200 -0.156 0.000 2.114 282 E HA -0.164 4.173 4.350 -0.021 0.000 0.199 282 E C 2.570 179.074 176.600 -0.161 0.000 1.008 282 E CA 1.502 57.874 56.400 -0.048 0.000 0.810 282 E CB -0.666 29.070 29.700 0.060 0.000 0.739 282 E HN 0.822 nan 8.360 nan 0.000 0.456 283 G N -0.505 108.212 108.800 -0.139 0.000 2.564 283 G HA2 -0.217 3.731 3.960 -0.021 0.000 0.217 283 G HA3 -0.217 3.731 3.960 -0.021 0.000 0.217 283 G C 0.418 175.170 174.900 -0.246 0.000 1.120 283 G CA 0.360 45.377 45.100 -0.138 0.000 0.752 283 G HN 0.291 nan 8.290 nan 0.000 0.558 284 W N -0.547 120.324 121.300 -0.716 0.000 3.102 284 W HA 0.462 5.108 4.660 -0.022 0.000 0.401 284 W C 1.520 177.558 176.519 -0.802 0.000 1.070 284 W CA -0.457 56.334 57.345 -0.924 0.000 1.921 284 W CB 0.173 28.664 29.460 -1.615 0.000 1.118 284 W HN 0.254 nan 8.180 nan 0.000 0.647 285 G N -0.261 108.356 108.800 -0.305 0.000 2.159 285 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.256 285 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.256 285 G C 0.075 175.047 174.900 0.121 0.000 0.977 285 G CA -0.276 44.775 45.100 -0.082 0.000 0.652 285 G HN 0.012 nan 8.290 nan 0.000 0.531 286 F N 0.523 120.458 119.950 -0.025 0.000 2.403 286 F HA 0.587 5.101 4.527 -0.022 0.000 0.320 286 F C 1.481 177.357 175.800 0.127 0.000 1.176 286 F CA -1.303 56.694 58.000 -0.006 0.000 1.206 286 F CB 0.197 39.061 39.000 -0.228 0.000 1.235 286 F HN 0.322 nan 8.300 nan 0.000 0.565 287 V N -0.607 119.567 119.914 0.433 0.000 3.503 287 V HA 0.294 4.401 4.120 -0.021 0.000 0.300 287 V C -2.520 173.751 176.094 0.295 0.000 1.099 287 V CA -1.852 60.684 62.300 0.394 0.000 1.117 287 V CB -0.467 31.634 31.823 0.463 0.000 1.122 287 V HN 0.524 nan 8.190 nan 0.000 0.476 288 P HA 0.124 nan 4.420 nan 0.000 0.268 288 P C 0.951 178.152 177.300 -0.164 0.000 1.204 288 P CA 0.539 63.628 63.100 -0.019 0.000 0.768 288 P CB 0.941 32.550 31.700 -0.152 0.000 0.842 289 S N 2.948 118.503 115.700 -0.243 0.000 2.392 289 S HA -0.239 4.219 4.470 -0.021 0.000 0.232 289 S C 1.298 175.640 174.600 -0.431 0.000 1.041 289 S CA 2.244 60.045 58.200 -0.665 0.000 1.026 289 S CB -0.953 61.978 63.200 -0.450 0.000 0.845 289 S HN 0.638 nan 8.310 nan 0.000 0.465 290 D N -0.503 119.727 120.400 -0.283 0.000 2.363 290 D HA -0.011 4.617 4.640 -0.021 0.000 0.226 290 D C 1.556 177.717 176.300 -0.231 0.000 1.020 290 D CA 0.397 54.260 54.000 -0.229 0.000 0.892 290 D CB -0.176 40.492 40.800 -0.221 0.000 0.900 290 D HN 0.271 nan 8.370 nan 0.000 0.531 291 R N -0.175 120.150 120.500 -0.291 0.000 2.476 291 R HA 0.457 4.784 4.340 -0.021 0.000 0.276 291 R C -0.152 176.093 176.300 -0.093 0.000 0.941 291 R CA -0.064 55.875 56.100 -0.268 0.000 1.088 291 R CB 0.868 30.718 30.300 -0.749 0.000 1.216 291 R HN 0.191 nan 8.270 nan 0.000 0.533 292 A N 1.738 124.474 122.820 -0.139 0.000 2.292 292 A HA 0.467 4.775 4.320 -0.021 0.000 0.319 292 A C -0.536 177.015 177.584 -0.055 0.000 1.206 292 A CA -0.496 51.490 52.037 -0.084 0.000 0.835 292 A CB 0.910 19.811 19.000 -0.164 0.000 1.164 292 A HN 0.116 nan 8.150 nan 0.000 0.505 293 L N 5.660 126.897 121.223 0.023 0.000 2.277 293 L HA 0.578 4.905 4.340 -0.021 0.000 0.284 293 L C -0.256 176.628 176.870 0.024 0.000 1.028 293 L CA -0.246 54.621 54.840 0.046 0.000 0.835 293 L CB 0.568 42.637 42.059 0.017 0.000 1.215 293 L HN 0.644 nan 8.230 nan 0.000 0.425 294 V N 3.545 123.373 119.914 -0.142 0.000 2.834 294 V HA 0.822 4.930 4.120 -0.021 0.000 0.313 294 V C -0.630 175.402 176.094 -0.103 0.000 1.060 294 V CA -0.529 61.514 62.300 -0.427 0.000 0.989 294 V CB 1.698 32.860 31.823 -1.103 0.000 1.041 294 V HN 0.698 nan 8.190 nan 0.000 0.459 295 F N -0.382 119.390 119.950 -0.296 0.000 2.725 295 F HA 0.717 5.231 4.527 -0.022 0.000 0.309 295 F C 0.026 175.861 175.800 0.058 0.000 1.132 295 F CA -0.959 56.974 58.000 -0.112 0.000 0.957 295 F CB 0.669 39.596 39.000 -0.121 0.000 1.286 295 F HN 0.236 nan 8.300 nan 0.000 0.440 296 V N 0.173 120.194 119.914 0.179 0.000 2.407 296 V HA 0.029 4.137 4.120 -0.021 0.000 0.245 296 V C 0.204 176.424 176.094 0.211 0.000 1.041 296 V CA 2.062 64.446 62.300 0.140 0.000 1.040 296 V CB -0.667 31.209 31.823 0.088 0.000 0.671 296 V HN 0.940 nan 8.190 nan 0.000 0.455 297 D N -0.723 119.903 120.400 0.375 0.000 2.599 297 D HA 0.260 4.887 4.640 -0.021 0.000 0.252 297 D C -1.222 175.320 176.300 0.404 0.000 1.232 297 D CA -0.607 53.614 54.000 0.368 0.000 0.819 297 D CB 1.755 42.714 40.800 0.265 0.000 1.401 297 D HN 0.264 nan 8.370 nan 0.000 0.429 298 N N -1.639 117.218 118.700 0.261 0.000 2.629 298 N HA 0.116 4.844 4.740 -0.021 0.000 0.279 298 N C 1.213 176.688 175.510 -0.059 0.000 1.344 298 N CA -0.451 52.651 53.050 0.087 0.000 0.789 298 N CB 0.494 38.946 38.487 -0.060 0.000 1.508 298 N HN 0.584 nan 8.380 nan 0.000 0.516 299 H N -0.762 118.121 119.070 -0.312 0.000 2.426 299 H HA -0.098 4.445 4.556 -0.022 0.000 0.298 299 H C 0.087 175.023 175.328 -0.653 0.000 1.107 299 H CA 1.512 57.079 56.048 -0.803 0.000 1.298 299 H CB -0.250 28.671 29.762 -1.403 0.000 1.377 299 H HN 0.554 nan 8.280 nan 0.000 0.519 300 D N 1.625 121.460 120.400 -0.942 0.000 2.092 300 D HA -0.137 4.490 4.640 -0.021 0.000 0.203 300 D C 1.925 178.158 176.300 -0.112 0.000 0.978 300 D CA 1.597 55.300 54.000 -0.496 0.000 0.861 300 D CB -0.230 40.368 40.800 -0.336 0.000 1.005 300 D HN 0.550 nan 8.370 nan 0.000 0.450 301 N N 1.302 120.008 118.700 0.010 0.000 2.519 301 N HA -0.192 4.535 4.740 -0.021 0.000 0.186 301 N C 1.471 177.041 175.510 0.101 0.000 1.062 301 N CA 0.791 53.903 53.050 0.103 0.000 0.910 301 N CB -0.838 37.757 38.487 0.180 0.000 0.958 301 N HN 0.429 nan 8.380 nan 0.000 0.445 302 Q N -0.389 119.438 119.800 0.046 0.000 2.472 302 Q HA 0.096 4.423 4.340 -0.021 0.000 0.208 302 Q C 1.283 177.415 176.000 0.219 0.000 0.958 302 Q CA 0.539 56.405 55.803 0.105 0.000 0.932 302 Q CB 0.038 28.809 28.738 0.056 0.000 1.007 302 Q HN 0.296 nan 8.270 nan 0.000 0.508 303 R N -0.657 119.916 120.500 0.122 0.000 2.437 303 R HA 0.212 4.540 4.340 -0.021 0.000 0.257 303 R C 0.494 176.920 176.300 0.211 0.000 0.927 303 R CA 0.416 56.627 56.100 0.185 0.000 1.078 303 R CB 1.100 31.433 30.300 0.055 0.000 1.161 303 R HN 0.434 nan 8.270 nan 0.000 0.529 304 G N 0.736 109.640 108.800 0.175 0.000 2.136 304 G HA2 -0.267 3.680 3.960 -0.021 0.000 0.242 304 G HA3 -0.267 3.680 3.960 -0.021 0.000 0.242 304 G C 0.252 175.200 174.900 0.081 0.000 0.989 304 G CA -0.011 45.169 45.100 0.132 0.000 0.682 304 G HN 0.421 nan 8.290 nan 0.000 0.522 305 H N 0.355 119.473 119.070 0.079 0.000 2.538 305 H HA 0.439 4.982 4.556 -0.021 0.000 0.286 305 H C 1.277 176.613 175.328 0.013 0.000 1.035 305 H CA 1.388 57.488 56.048 0.086 0.000 1.169 305 H CB 0.450 30.332 29.762 0.199 0.000 1.417 305 H HN 0.750 nan 8.280 nan 0.000 0.567 306 G N -0.905 107.952 108.800 0.094 0.000 2.650 306 G HA2 0.463 4.411 3.960 -0.021 0.000 0.310 306 G HA3 0.463 4.411 3.960 -0.021 0.000 0.310 306 G C -1.177 173.708 174.900 -0.025 0.000 1.270 306 G CA -0.167 44.936 45.100 0.004 0.000 0.810 306 G HN 0.266 nan 8.290 nan 0.000 0.493 307 A N -1.380 121.369 122.820 -0.120 0.000 2.445 307 A HA 0.596 4.903 4.320 -0.021 0.000 0.242 307 A C 1.475 179.124 177.584 0.109 0.000 1.075 307 A CA 1.442 53.430 52.037 -0.082 0.000 0.777 307 A CB -0.008 18.805 19.000 -0.313 0.000 1.013 307 A HN 2.740 nan 8.150 nan 0.000 0.493 308 G N 0.325 109.175 108.800 0.082 0.000 2.349 308 G HA2 0.192 4.139 3.960 -0.021 0.000 0.213 308 G HA3 0.192 4.139 3.960 -0.021 0.000 0.213 308 G C 1.764 176.712 174.900 0.079 0.000 1.044 308 G CA 0.839 45.993 45.100 0.091 0.000 0.633 308 G HN 2.898 nan 8.290 nan 0.000 0.506 309 G N 0.460 109.307 108.800 0.079 0.000 2.561 309 G HA2 0.089 4.036 3.960 -0.021 0.000 0.289 309 G HA3 0.089 4.036 3.960 -0.021 0.000 0.289 309 G C 1.585 176.554 174.900 0.116 0.000 1.169 309 G CA 2.580 47.736 45.100 0.092 0.000 0.980 309 G HN 2.042 nan 8.290 nan 0.000 0.550 310 A N -0.384 122.543 122.820 0.179 0.000 1.968 310 A HA 0.258 4.565 4.320 -0.021 0.000 0.217 310 A C 2.706 180.360 177.584 0.118 0.000 1.169 310 A CA 3.098 55.284 52.037 0.249 0.000 0.638 310 A CB -0.716 18.532 19.000 0.414 0.000 0.812 310 A HN 1.992 nan 8.150 nan 0.000 0.446 311 S N -0.193 115.432 115.700 -0.125 0.000 2.481 311 S HA 0.069 4.526 4.470 -0.021 0.000 0.231 311 S C 0.766 175.145 174.600 -0.369 0.000 0.996 311 S CA -0.051 57.724 58.200 -0.708 0.000 0.942 311 S CB -0.508 62.281 63.200 -0.685 0.000 0.768 311 S HN 0.297 nan 8.310 nan 0.000 0.520 312 I N 2.915 123.407 120.570 -0.131 0.000 2.741 312 I HA 0.091 4.248 4.170 -0.021 0.000 0.288 312 I C 0.324 176.424 176.117 -0.028 0.000 1.192 312 I CA -0.127 61.148 61.300 -0.042 0.000 1.426 312 I CB -0.584 37.449 38.000 0.054 0.000 1.367 312 I HN 0.290 nan 8.210 nan 0.000 0.563 313 L N 6.914 128.145 121.223 0.013 0.000 2.334 313 L HA 0.491 4.819 4.340 -0.021 0.000 0.277 313 L C 0.680 177.623 176.870 0.122 0.000 1.075 313 L CA -0.254 54.635 54.840 0.082 0.000 0.804 313 L CB 1.577 43.719 42.059 0.140 0.000 1.174 313 L HN 0.782 nan 8.230 nan 0.000 0.438 314 T N -2.087 112.404 114.554 -0.105 0.000 2.716 314 T HA 0.340 4.678 4.350 -0.021 0.000 0.286 314 T C 0.704 174.847 174.700 -0.928 0.000 1.052 314 T CA -0.594 61.156 62.100 -0.582 0.000 1.024 314 T CB 0.700 69.374 68.868 -0.325 0.000 1.349 314 T HN 0.403 nan 8.240 nan 0.000 0.525 315 F N -1.110 118.285 119.950 -0.926 0.000 2.408 315 F HA 0.210 4.724 4.527 -0.021 0.000 0.300 315 F C 1.576 177.311 175.800 -0.110 0.000 1.090 315 F CA -0.217 57.495 58.000 -0.481 0.000 1.427 315 F CB -1.124 37.639 39.000 -0.396 0.000 1.070 315 F HN 0.551 nan 8.300 nan 0.000 0.549 316 W N 1.473 122.420 121.300 -0.589 0.000 2.425 316 W HA -0.072 4.575 4.660 -0.021 0.000 0.277 316 W C 0.811 177.289 176.519 -0.067 0.000 1.231 316 W CA 0.841 58.005 57.345 -0.302 0.000 1.248 316 W CB -0.143 29.046 29.460 -0.451 0.000 1.117 316 W HN -0.019 nan 8.180 nan 0.000 0.568 317 D N -0.050 120.445 120.400 0.158 0.000 2.895 317 D HA 0.220 4.848 4.640 -0.021 0.000 0.258 317 D C 1.629 178.076 176.300 0.246 0.000 1.311 317 D CA 0.317 54.415 54.000 0.164 0.000 0.843 317 D CB -0.059 40.809 40.800 0.113 0.000 1.055 317 D HN 0.030 nan 8.370 nan 0.000 0.486 318 A N 1.065 124.070 122.820 0.310 0.000 1.969 318 A HA -0.350 3.958 4.320 -0.021 0.000 0.223 318 A C 2.189 179.987 177.584 0.357 0.000 1.218 318 A CA 1.896 54.193 52.037 0.434 0.000 0.667 318 A CB -0.471 18.657 19.000 0.212 0.000 0.826 318 A HN 0.300 nan 8.150 nan 0.000 0.472 319 R N -1.165 119.463 120.500 0.214 0.000 2.062 319 R HA -0.030 4.298 4.340 -0.021 0.000 0.231 319 R C 1.797 178.206 176.300 0.182 0.000 1.136 319 R CA 1.417 57.622 56.100 0.175 0.000 0.948 319 R CB -0.235 30.130 30.300 0.109 0.000 0.845 319 R HN 0.426 nan 8.270 nan 0.000 0.430 320 L N -0.045 121.266 121.223 0.147 0.000 2.313 320 L HA -0.111 4.217 4.340 -0.021 0.000 0.214 320 L C 1.984 178.923 176.870 0.115 0.000 1.119 320 L CA 1.276 56.161 54.840 0.075 0.000 0.809 320 L CB -1.252 40.820 42.059 0.022 0.000 0.933 320 L HN 0.268 nan 8.230 nan 0.000 0.449 321 Y N 1.422 121.780 120.300 0.098 0.000 2.220 321 Y HA -0.186 4.351 4.550 -0.021 0.000 0.291 321 Y C 2.514 178.499 175.900 0.142 0.000 1.129 321 Y CA 1.540 59.711 58.100 0.118 0.000 1.161 321 Y CB 0.053 38.638 38.460 0.208 0.000 0.997 321 Y HN 0.079 nan 8.280 nan 0.000 0.522 322 K N -0.541 120.020 120.400 0.267 0.000 2.097 322 K HA -0.201 4.106 4.320 -0.021 0.000 0.206 322 K C 2.235 178.840 176.600 0.009 0.000 1.049 322 K CA 1.731 58.165 56.287 0.245 0.000 0.933 322 K CB -0.224 32.561 32.500 0.476 0.000 0.717 322 K HN 0.371 nan 8.250 nan 0.000 0.442 323 M N 0.360 119.884 119.600 -0.127 0.000 2.132 323 M HA -0.125 4.343 4.480 -0.021 0.000 0.263 323 M C 2.160 178.223 176.300 -0.394 0.000 1.065 323 M CA 1.390 56.378 55.300 -0.520 0.000 1.122 323 M CB -0.027 32.403 32.600 -0.283 0.000 1.365 323 M HN 0.210 nan 8.290 nan 0.000 0.411 324 A N -0.567 122.081 122.820 -0.287 0.000 1.877 324 A HA -0.123 4.185 4.320 -0.021 0.000 0.216 324 A C 2.002 179.457 177.584 -0.215 0.000 1.186 324 A CA 1.871 53.732 52.037 -0.293 0.000 0.620 324 A CB -1.071 17.788 19.000 -0.234 0.000 0.822 324 A HN 0.375 nan 8.150 nan 0.000 0.443 325 V N -0.034 119.720 119.914 -0.267 0.000 2.427 325 V HA -0.139 3.968 4.120 -0.021 0.000 0.248 325 V C 2.820 178.879 176.094 -0.058 0.000 1.051 325 V CA 1.764 63.949 62.300 -0.192 0.000 1.048 325 V CB -1.494 30.136 31.823 -0.320 0.000 0.666 325 V HN 0.616 nan 8.190 nan 0.000 0.456 326 G N -0.737 108.021 108.800 -0.071 0.000 2.476 326 G HA2 -0.336 3.611 3.960 -0.021 0.000 0.218 326 G HA3 -0.336 3.611 3.960 -0.021 0.000 0.218 326 G C 1.590 176.555 174.900 0.108 0.000 1.164 326 G CA 1.161 46.268 45.100 0.012 0.000 0.768 326 G HN 0.480 nan 8.290 nan 0.000 0.560 327 F N 0.712 120.649 119.950 -0.022 0.000 2.113 327 F HA 0.037 4.551 4.527 -0.022 0.000 0.297 327 F C 2.730 178.606 175.800 0.128 0.000 1.103 327 F CA 2.022 60.031 58.000 0.015 0.000 1.248 327 F CB -0.107 38.573 39.000 -0.534 0.000 0.999 327 F HN 0.153 nan 8.300 nan 0.000 0.475 328 M N -0.359 119.424 119.600 0.305 0.000 2.065 328 M HA -0.233 4.235 4.480 -0.021 0.000 0.259 328 M C 1.851 178.286 176.300 0.224 0.000 1.069 328 M CA 1.807 57.334 55.300 0.378 0.000 1.110 328 M CB -0.419 32.378 32.600 0.328 0.000 1.328 328 M HN 0.232 nan 8.290 nan 0.000 0.405 329 L N 0.517 121.798 121.223 0.097 0.000 2.353 329 L HA -0.031 4.297 4.340 -0.021 0.000 0.220 329 L C 2.414 179.312 176.870 0.046 0.000 1.133 329 L CA 1.715 56.574 54.840 0.033 0.000 0.798 329 L CB -1.151 40.895 42.059 -0.022 0.000 0.922 329 L HN 0.454 nan 8.230 nan 0.000 0.445 330 A N -3.139 119.702 122.820 0.035 0.000 2.085 330 A HA 0.007 4.314 4.320 -0.021 0.000 0.208 330 A C 1.149 178.952 177.584 0.366 0.000 1.191 330 A CA -0.048 52.030 52.037 0.068 0.000 0.799 330 A CB -0.344 18.494 19.000 -0.269 0.000 0.877 330 A HN 0.338 nan 8.150 nan 0.000 0.473 331 H N 1.332 120.523 119.070 0.202 0.000 2.683 331 H HA 0.180 4.724 4.556 -0.021 0.000 0.339 331 H C -1.735 173.735 175.328 0.236 0.000 1.081 331 H CA -1.258 54.899 56.048 0.183 0.000 1.432 331 H CB 1.575 31.402 29.762 0.110 0.000 1.462 331 H HN 0.104 nan 8.280 nan 0.000 0.557 332 P HA -0.142 nan 4.420 nan 0.000 0.226 332 P C 0.279 177.701 177.300 0.202 0.000 1.153 332 P CA 0.507 63.668 63.100 0.102 0.000 0.777 332 P CB -0.148 31.561 31.700 0.015 0.000 0.794 333 Y N 2.447 122.968 120.300 0.369 0.000 2.650 333 Y HA 0.296 4.833 4.550 -0.021 0.000 0.331 333 Y C 1.230 177.166 175.900 0.060 0.000 1.165 333 Y CA 1.404 59.640 58.100 0.227 0.000 1.473 333 Y CB -0.452 38.148 38.460 0.233 0.000 1.224 333 Y HN 0.320 nan 8.280 nan 0.000 0.533 334 G N 4.751 113.185 108.800 -0.610 0.000 2.877 334 G HA2 -0.311 3.636 3.960 -0.021 0.000 0.279 334 G HA3 -0.311 3.636 3.960 -0.021 0.000 0.279 334 G C -1.346 173.477 174.900 -0.129 0.000 1.431 334 G CA -0.275 44.557 45.100 -0.445 0.000 0.883 334 G HN 0.958 nan 8.290 nan 0.000 0.547 335 F N 2.199 122.014 119.950 -0.225 0.000 2.361 335 F HA 0.615 5.130 4.527 -0.020 0.000 0.364 335 F C 1.224 176.922 175.800 -0.170 0.000 1.120 335 F CA -0.036 57.857 58.000 -0.178 0.000 1.102 335 F CB 1.057 39.953 39.000 -0.174 0.000 1.183 335 F HN 0.867 nan 8.300 nan 0.000 0.476 336 T N 3.916 118.050 114.554 -0.699 0.000 2.884 336 T HA 0.319 4.656 4.350 -0.021 0.000 0.298 336 T C -0.189 174.178 174.700 -0.556 0.000 0.998 336 T CA -0.758 61.035 62.100 -0.512 0.000 1.124 336 T CB 1.044 69.717 68.868 -0.326 0.000 0.931 336 T HN 0.796 nan 8.240 nan 0.000 0.531 337 R N 2.593 122.941 120.500 -0.254 0.000 2.409 337 R HA 0.538 4.865 4.340 -0.021 0.000 0.313 337 R C -1.418 174.874 176.300 -0.014 0.000 0.953 337 R CA -0.710 55.301 56.100 -0.148 0.000 0.849 337 R CB 1.400 31.622 30.300 -0.129 0.000 1.171 337 R HN 0.619 nan 8.270 nan 0.000 0.458 338 V N 5.728 125.648 119.914 0.011 0.000 2.498 338 V HA 0.229 4.337 4.120 -0.021 0.000 0.279 338 V C 0.461 176.621 176.094 0.110 0.000 1.048 338 V CA -0.489 61.855 62.300 0.074 0.000 0.967 338 V CB 1.333 33.230 31.823 0.123 0.000 0.988 338 V HN 0.780 nan 8.190 nan 0.000 0.473 339 M N 4.544 124.239 119.600 0.158 0.000 2.249 339 M HA 0.428 4.895 4.480 -0.021 0.000 0.351 339 M C -0.049 176.317 176.300 0.111 0.000 1.180 339 M CA 0.712 56.110 55.300 0.163 0.000 1.127 339 M CB 1.352 34.090 32.600 0.231 0.000 1.546 339 M HN 0.614 nan 8.290 nan 0.000 0.461 340 S N 2.825 118.558 115.700 0.054 0.000 2.789 340 S HA 0.708 5.165 4.470 -0.021 0.000 0.286 340 S C -1.114 173.593 174.600 0.178 0.000 1.153 340 S CA -0.649 57.599 58.200 0.079 0.000 1.084 340 S CB 0.415 63.576 63.200 -0.065 0.000 1.036 340 S HN 0.854 nan 8.310 nan 0.000 0.484 341 S N 3.021 118.820 115.700 0.165 0.000 2.748 341 S HA 0.817 5.274 4.470 -0.021 0.000 0.299 341 S C -1.148 173.593 174.600 0.235 0.000 1.119 341 S CA -0.720 57.601 58.200 0.201 0.000 0.997 341 S CB 0.512 63.821 63.200 0.182 0.000 1.223 341 S HN 0.804 nan 8.310 nan 0.000 0.541 342 Y N -1.177 119.232 120.300 0.181 0.000 2.512 342 Y HA 0.695 5.232 4.550 -0.021 0.000 0.348 342 Y C -0.583 175.328 175.900 0.017 0.000 0.990 342 Y CA -1.395 56.668 58.100 -0.060 0.000 1.033 342 Y CB 0.780 39.043 38.460 -0.328 0.000 1.259 342 Y HN 0.383 nan 8.280 nan 0.000 0.461 343 R N 2.119 122.680 120.500 0.101 0.000 2.340 343 R HA 0.298 4.625 4.340 -0.021 0.000 0.300 343 R C -1.423 175.165 176.300 0.480 0.000 1.069 343 R CA -0.235 55.953 56.100 0.146 0.000 0.984 343 R CB 0.681 30.949 30.300 -0.053 0.000 1.003 343 R HN 0.964 nan 8.270 nan 0.000 0.459 344 W N 3.446 124.999 121.300 0.421 0.000 2.864 344 W HA 0.457 5.105 4.660 -0.020 0.000 0.343 344 W C -2.391 174.300 176.519 0.288 0.000 1.109 344 W CA -2.730 54.800 57.345 0.309 0.000 1.192 344 W CB 0.500 30.139 29.460 0.299 0.000 1.426 344 W HN 0.340 nan 8.180 nan 0.000 0.529 345 P HA -0.036 nan 4.420 nan 0.000 0.238 345 P C -0.069 177.192 177.300 -0.064 0.000 1.679 345 P CA 0.116 63.249 63.100 0.055 0.000 1.080 345 P CB -0.078 31.668 31.700 0.076 0.000 1.961 346 R N 2.947 123.199 120.500 -0.414 0.000 2.522 346 R HA 0.040 4.368 4.340 -0.021 0.000 0.284 346 R C 0.177 176.234 176.300 -0.405 0.000 1.032 346 R CA 0.354 56.100 56.100 -0.590 0.000 1.049 346 R CB 0.267 29.790 30.300 -1.295 0.000 0.956 346 R HN 0.437 nan 8.270 nan 0.000 0.422 347 Q N 3.598 123.174 119.800 -0.372 0.000 2.296 347 Q HA 0.244 4.571 4.340 -0.021 0.000 0.254 347 Q C -1.612 174.218 176.000 -0.283 0.000 0.936 347 Q CA -0.716 54.948 55.803 -0.231 0.000 0.834 347 Q CB 0.960 29.649 28.738 -0.082 0.000 1.340 347 Q HN 0.345 nan 8.270 nan 0.000 0.428 348 F N 2.019 121.936 119.950 -0.056 0.000 2.394 348 F HA 0.402 4.916 4.527 -0.021 0.000 0.340 348 F C 0.266 176.062 175.800 -0.006 0.000 1.105 348 F CA 0.056 58.040 58.000 -0.028 0.000 1.124 348 F CB 1.638 40.606 39.000 -0.054 0.000 1.145 348 F HN 0.480 nan 8.300 nan 0.000 0.505 349 Q N 2.602 122.524 119.800 0.202 0.000 2.268 349 Q HA 0.320 4.647 4.340 -0.021 0.000 0.266 349 Q C -0.742 175.329 176.000 0.119 0.000 1.006 349 Q CA -1.141 54.738 55.803 0.126 0.000 0.824 349 Q CB 1.869 30.658 28.738 0.085 0.000 1.306 349 Q HN 0.642 nan 8.270 nan 0.000 0.424 350 N N 1.111 119.863 118.700 0.087 0.000 2.708 350 N HA -0.270 4.457 4.740 -0.021 0.000 0.249 350 N C 0.734 176.292 175.510 0.080 0.000 1.097 350 N CA 1.690 54.779 53.050 0.065 0.000 0.710 350 N CB -1.234 37.285 38.487 0.054 0.000 1.032 350 N HN 1.226 nan 8.380 nan 0.000 0.551 351 G N -0.975 107.892 108.800 0.111 0.000 2.268 351 G HA2 -0.366 3.582 3.960 -0.021 0.000 0.240 351 G HA3 -0.366 3.582 3.960 -0.021 0.000 0.240 351 G C -0.042 175.028 174.900 0.284 0.000 1.010 351 G CA 0.609 45.781 45.100 0.119 0.000 0.618 351 G HN 0.947 nan 8.290 nan 0.000 0.516 352 N N 0.294 119.162 118.700 0.281 0.000 2.443 352 N HA 0.520 5.248 4.740 -0.021 0.000 0.293 352 N C -1.023 174.569 175.510 0.136 0.000 1.159 352 N CA -0.304 52.907 53.050 0.267 0.000 0.904 352 N CB 1.723 40.286 38.487 0.127 0.000 1.214 352 N HN 0.107 nan 8.380 nan 0.000 0.513 353 D N 0.765 121.086 120.400 -0.132 0.000 2.347 353 D HA 0.062 4.689 4.640 -0.021 0.000 0.235 353 D C 0.944 177.194 176.300 -0.084 0.000 1.149 353 D CA -0.877 52.838 54.000 -0.475 0.000 0.850 353 D CB 1.117 41.512 40.800 -0.676 0.000 1.061 353 D HN 0.482 nan 8.370 nan 0.000 0.487 354 V N 1.803 121.706 119.914 -0.018 0.000 3.380 354 V HA 0.127 4.234 4.120 -0.021 0.000 0.268 354 V C 0.621 176.859 176.094 0.239 0.000 1.168 354 V CA 0.613 62.996 62.300 0.138 0.000 1.156 354 V CB -0.465 31.443 31.823 0.142 0.000 0.785 354 V HN 0.419 nan 8.190 nan 0.000 0.487 355 N N 1.652 120.415 118.700 0.104 0.000 2.214 355 N HA 0.040 4.768 4.740 -0.021 0.000 0.214 355 N C 1.044 176.454 175.510 -0.167 0.000 1.132 355 N CA 0.838 53.849 53.050 -0.066 0.000 0.856 355 N CB 0.209 38.711 38.487 0.025 0.000 1.020 355 N HN 0.790 nan 8.380 nan 0.000 0.509 356 D N 0.217 120.665 120.400 0.081 0.000 2.311 356 D HA -0.189 4.439 4.640 -0.021 0.000 0.212 356 D C 1.750 178.245 176.300 0.325 0.000 0.972 356 D CA 0.561 54.621 54.000 0.101 0.000 0.887 356 D CB -0.677 40.286 40.800 0.271 0.000 0.915 356 D HN 0.518 nan 8.370 nan 0.000 0.497 357 W N 1.199 122.770 121.300 0.452 0.000 2.518 357 W HA 0.170 4.817 4.660 -0.022 0.000 0.273 357 W C -0.040 176.613 176.519 0.224 0.000 1.247 357 W CA -0.517 57.109 57.345 0.468 0.000 1.288 357 W CB -0.887 28.829 29.460 0.427 0.000 1.107 357 W HN -0.307 nan 8.180 nan 0.000 0.586 358 V N 3.675 123.131 119.914 -0.764 0.000 2.621 358 V HA 0.002 4.109 4.120 -0.021 0.000 0.300 358 V C 1.579 177.684 176.094 0.018 0.000 1.031 358 V CA 1.099 62.973 62.300 -0.710 0.000 1.210 358 V CB -0.748 30.694 31.823 -0.634 0.000 0.864 358 V HN 0.203 nan 8.190 nan 0.000 0.477 359 G N 7.536 116.359 108.800 0.039 0.000 2.611 359 G HA2 0.361 4.308 3.960 -0.021 0.000 0.273 359 G HA3 0.361 4.308 3.960 -0.021 0.000 0.273 359 G C -2.089 172.619 174.900 -0.321 0.000 1.305 359 G CA -0.792 44.319 45.100 0.017 0.000 1.010 359 G HN 0.655 nan 8.290 nan 0.000 0.509 360 P HA 0.189 nan 4.420 nan 0.000 0.273 360 P C -2.680 174.064 177.300 -0.927 0.000 1.250 360 P CA -1.074 61.104 63.100 -1.536 0.000 0.793 360 P CB -0.042 31.109 31.700 -0.914 0.000 1.011 361 P HA 0.059 nan 4.420 nan 0.000 0.264 361 P C -0.442 176.653 177.300 -0.342 0.000 1.183 361 P CA 0.866 63.591 63.100 -0.626 0.000 0.763 361 P CB -0.138 31.051 31.700 -0.851 0.000 0.807 362 N N 0.223 118.816 118.700 -0.178 0.000 2.961 362 N HA 0.256 4.983 4.740 -0.021 0.000 0.245 362 N C -1.724 173.784 175.510 -0.002 0.000 1.404 362 N CA -0.987 52.021 53.050 -0.070 0.000 0.880 362 N CB 0.900 39.356 38.487 -0.052 0.000 1.461 362 N HN 0.142 nan 8.380 nan 0.000 0.510 363 N N 0.330 119.045 118.700 0.025 0.000 2.569 363 N HA 0.317 5.045 4.740 -0.021 0.000 0.254 363 N C -0.905 174.655 175.510 0.083 0.000 1.004 363 N CA -0.561 52.513 53.050 0.040 0.000 0.904 363 N CB 0.803 39.302 38.487 0.019 0.000 1.165 363 N HN 0.848 nan 8.380 nan 0.000 0.513 364 N N 2.182 120.956 118.700 0.124 0.000 2.747 364 N HA -0.247 4.481 4.740 -0.021 0.000 0.249 364 N C 0.723 176.448 175.510 0.359 0.000 1.107 364 N CA 0.491 53.649 53.050 0.181 0.000 0.707 364 N CB -0.670 37.875 38.487 0.097 0.000 1.054 364 N HN 0.967 nan 8.380 nan 0.000 0.555 365 G N -1.951 107.083 108.800 0.391 0.000 2.213 365 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.236 365 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.236 365 G C 0.016 174.930 174.900 0.023 0.000 0.991 365 G CA 0.141 45.347 45.100 0.176 0.000 0.629 365 G HN 0.490 nan 8.290 nan 0.000 0.517 366 V N 3.282 123.224 119.914 0.048 0.000 2.372 366 V HA 0.372 4.479 4.120 -0.021 0.000 0.261 366 V C 1.320 177.400 176.094 -0.023 0.000 1.055 366 V CA -0.573 61.726 62.300 -0.001 0.000 0.930 366 V CB 0.888 32.719 31.823 0.013 0.000 1.031 366 V HN 0.358 nan 8.190 nan 0.000 0.479 367 I N 5.626 126.163 120.570 -0.055 0.000 2.906 367 I HA -0.047 4.111 4.170 -0.021 0.000 0.301 367 I C 1.078 177.202 176.117 0.011 0.000 1.221 367 I CA 0.514 61.788 61.300 -0.043 0.000 1.435 367 I CB 0.065 38.042 38.000 -0.038 0.000 1.345 367 I HN 0.547 nan 8.210 nan 0.000 0.558 368 K N 6.697 127.121 120.400 0.040 0.000 2.295 368 K HA 0.104 4.412 4.320 -0.021 0.000 0.270 368 K C 0.227 176.935 176.600 0.180 0.000 1.011 368 K CA -0.379 55.958 56.287 0.083 0.000 0.953 368 K CB 0.647 33.172 32.500 0.042 0.000 0.956 368 K HN 0.598 nan 8.250 nan 0.000 0.477 369 E N 0.237 120.467 120.200 0.051 0.000 2.392 369 E HA 0.150 4.488 4.350 -0.021 0.000 0.256 369 E C -0.672 175.829 176.600 -0.163 0.000 1.145 369 E CA -0.816 55.525 56.400 -0.099 0.000 0.929 369 E CB 0.594 30.234 29.700 -0.099 0.000 0.998 369 E HN 0.048 nan 8.360 nan 0.000 0.442 370 V N 2.184 121.750 119.914 -0.580 0.000 2.432 370 V HA 0.201 4.309 4.120 -0.021 0.000 0.271 370 V C 0.278 176.179 176.094 -0.322 0.000 1.046 370 V CA -0.318 61.510 62.300 -0.786 0.000 0.945 370 V CB 0.628 31.585 31.823 -1.444 0.000 0.992 370 V HN 0.849 nan 8.190 nan 0.000 0.471 371 T N 3.717 118.189 114.554 -0.136 0.000 2.902 371 T HA 0.682 5.019 4.350 -0.021 0.000 0.283 371 T C -0.538 174.128 174.700 -0.057 0.000 1.009 371 T CA -0.762 61.298 62.100 -0.067 0.000 1.051 371 T CB 1.552 70.413 68.868 -0.011 0.000 0.999 371 T HN 0.240 nan 8.240 nan 0.000 0.474 372 I N 3.370 123.916 120.570 -0.040 0.000 2.330 372 I HA 0.320 4.478 4.170 -0.021 0.000 0.289 372 I C 0.243 176.357 176.117 -0.005 0.000 1.001 372 I CA -1.039 60.246 61.300 -0.026 0.000 1.193 372 I CB 0.640 38.630 38.000 -0.016 0.000 1.345 372 I HN 0.677 nan 8.210 nan 0.000 0.461 373 N N 8.304 127.004 118.700 0.000 0.000 2.415 373 N HA 0.153 4.881 4.740 -0.021 0.000 0.248 373 N C -1.547 173.971 175.510 0.014 0.000 1.271 373 N CA -1.231 51.824 53.050 0.008 0.000 0.913 373 N CB 0.462 38.954 38.487 0.009 0.000 1.129 373 N HN 0.276 nan 8.380 nan 0.000 0.444 374 P HA -0.127 nan 4.420 nan 0.000 0.217 374 P C 0.319 177.635 177.300 0.027 0.000 1.148 374 P CA 1.284 64.396 63.100 0.020 0.000 0.828 374 P CB 0.118 31.828 31.700 0.016 0.000 0.783 375 D N -1.828 118.586 120.400 0.023 0.000 2.325 375 D HA -0.027 4.601 4.640 -0.021 0.000 0.234 375 D C 0.487 176.812 176.300 0.042 0.000 1.122 375 D CA 1.106 55.123 54.000 0.029 0.000 0.850 375 D CB -1.112 39.697 40.800 0.016 0.000 0.921 375 D HN 0.236 nan 8.370 nan 0.000 0.513 376 T N -3.534 111.045 114.554 0.041 0.000 6.386 376 T HA -0.262 4.075 4.350 -0.021 0.000 0.278 376 T C 0.568 175.259 174.700 -0.015 0.000 2.163 376 T CA 1.522 63.642 62.100 0.033 0.000 3.541 376 T CB -3.015 65.916 68.868 0.106 0.000 1.383 376 T HN 0.506 nan 8.240 nan 0.000 1.186 377 T N -1.099 113.459 114.554 0.007 0.000 2.788 377 T HA 0.662 4.999 4.350 -0.021 0.000 0.280 377 T C 0.828 175.535 174.700 0.011 0.000 0.984 377 T CA -0.334 61.778 62.100 0.020 0.000 0.972 377 T CB 1.355 70.240 68.868 0.029 0.000 1.039 377 T HN 0.594 nan 8.240 nan 0.000 0.530 378 c N 0.419 119.046 118.600 0.045 0.000 2.397 378 c HA 0.889 5.446 4.570 -0.021 0.000 0.343 378 c C 1.332 175.468 174.090 0.077 0.000 1.188 378 c CA -0.370 55.991 56.329 0.054 0.000 1.992 378 c CB 0.816 43.386 42.510 0.099 0.000 2.358 378 c HN 1.188 nan 8.230 nan 0.000 0.518 379 G N 0.355 109.203 108.800 0.081 0.000 2.828 379 G HA2 0.448 4.395 3.960 -0.021 0.000 0.244 379 G HA3 0.448 4.395 3.960 -0.021 0.000 0.244 379 G C -0.005 174.977 174.900 0.137 0.000 1.365 379 G CA -0.195 44.948 45.100 0.072 0.000 1.041 379 G HN 0.754 nan 8.290 nan 0.000 0.560 380 N N 0.471 119.206 118.700 0.059 0.000 2.708 380 N HA -0.158 4.569 4.740 -0.021 0.000 0.251 380 N C -0.145 175.216 175.510 -0.248 0.000 1.123 380 N CA 1.407 54.453 53.050 -0.006 0.000 0.739 380 N CB -0.621 37.954 38.487 0.148 0.000 1.113 380 N HN 0.708 nan 8.380 nan 0.000 0.561 381 D N -4.223 116.076 120.400 -0.168 0.000 3.099 381 D HA -0.223 4.404 4.640 -0.021 0.000 0.213 381 D C -0.479 175.649 176.300 -0.288 0.000 1.121 381 D CA 0.995 54.856 54.000 -0.230 0.000 0.951 381 D CB -1.567 39.076 40.800 -0.262 0.000 1.102 381 D HN 0.512 nan 8.370 nan 0.000 0.423 382 W N 0.534 121.801 121.300 -0.055 0.000 2.322 382 W HA 0.376 5.023 4.660 -0.021 0.000 0.307 382 W C 1.710 178.202 176.519 -0.045 0.000 1.220 382 W CA -0.883 56.446 57.345 -0.027 0.000 1.210 382 W CB 0.824 30.211 29.460 -0.122 0.000 1.223 382 W HN -0.270 nan 8.180 nan 0.000 0.511 383 V N 2.280 122.243 119.914 0.082 0.000 2.548 383 V HA -0.225 3.883 4.120 -0.021 0.000 0.249 383 V C 1.221 177.382 176.094 0.112 0.000 1.055 383 V CA 0.322 62.563 62.300 -0.098 0.000 1.065 383 V CB -0.968 30.447 31.823 -0.682 0.000 0.681 383 V HN 0.857 nan 8.190 nan 0.000 0.462 384 c N 1.507 120.230 118.600 0.205 0.000 3.349 384 c HA -0.176 4.381 4.570 -0.021 0.000 0.275 384 c C 1.744 175.756 174.090 -0.131 0.000 1.322 384 c CA 0.621 57.060 56.329 0.183 0.000 2.261 384 c CB -2.519 40.052 42.510 0.101 0.000 1.446 384 c HN 0.675 nan 8.230 nan 0.000 0.533 385 E N 0.513 120.513 120.200 -0.333 0.000 2.118 385 E HA -0.190 4.147 4.350 -0.021 0.000 0.195 385 E C 1.997 178.322 176.600 -0.459 0.000 0.992 385 E CA 1.680 57.459 56.400 -1.036 0.000 0.804 385 E CB -0.166 29.119 29.700 -0.692 0.000 0.741 385 E HN 0.977 nan 8.360 nan 0.000 0.458 386 H N 0.013 118.987 119.070 -0.161 0.000 2.543 386 H HA 0.052 4.595 4.556 -0.021 0.000 0.286 386 H C 1.325 176.758 175.328 0.175 0.000 1.037 386 H CA 0.965 57.059 56.048 0.077 0.000 1.250 386 H CB -0.041 29.739 29.762 0.030 0.000 1.373 386 H HN 0.091 nan 8.280 nan 0.000 0.580 387 R N -0.699 119.551 120.500 -0.416 0.000 2.312 387 R HA 0.051 4.378 4.340 -0.021 0.000 0.205 387 R C -0.172 176.263 176.300 0.225 0.000 0.904 387 R CA -0.417 55.533 56.100 -0.250 0.000 1.052 387 R CB 0.256 30.238 30.300 -0.530 0.000 1.014 387 R HN 0.106 nan 8.270 nan 0.000 0.503 388 W N 1.968 123.291 121.300 0.037 0.000 2.264 388 W HA 0.109 4.757 4.660 -0.020 0.000 0.331 388 W C 1.562 178.155 176.519 0.123 0.000 1.364 388 W CA -0.895 56.500 57.345 0.085 0.000 1.253 388 W CB -0.012 29.520 29.460 0.121 0.000 1.215 388 W HN 0.072 nan 8.180 nan 0.000 0.561 389 R N 1.913 122.596 120.500 0.304 0.000 2.112 389 R HA -0.286 4.042 4.340 -0.021 0.000 0.242 389 R C 2.197 178.622 176.300 0.208 0.000 1.137 389 R CA 2.516 58.745 56.100 0.216 0.000 0.944 389 R CB -0.185 30.189 30.300 0.124 0.000 0.857 389 R HN 0.590 nan 8.270 nan 0.000 0.435 390 Q N -0.093 119.835 119.800 0.212 0.000 2.226 390 Q HA -0.173 4.155 4.340 -0.021 0.000 0.204 390 Q C 2.113 178.259 176.000 0.244 0.000 0.975 390 Q CA 1.480 57.395 55.803 0.187 0.000 0.866 390 Q CB -0.245 28.618 28.738 0.209 0.000 0.915 390 Q HN 0.515 nan 8.270 nan 0.000 0.440 391 I N 0.688 121.435 120.570 0.294 0.000 2.364 391 I HA -0.120 4.037 4.170 -0.021 0.000 0.241 391 I C 2.817 179.053 176.117 0.199 0.000 1.082 391 I CA 0.459 61.891 61.300 0.221 0.000 1.401 391 I CB -0.376 37.737 38.000 0.189 0.000 1.126 391 I HN 0.114 nan 8.210 nan 0.000 0.429 392 R N 1.657 122.326 120.500 0.282 0.000 2.117 392 R HA -0.229 4.098 4.340 -0.021 0.000 0.243 392 R C 1.682 178.083 176.300 0.169 0.000 1.143 392 R CA 2.050 58.340 56.100 0.318 0.000 0.968 392 R CB -0.592 29.979 30.300 0.452 0.000 0.863 392 R HN 0.346 nan 8.270 nan 0.000 0.444 393 N N -0.022 118.779 118.700 0.168 0.000 2.331 393 N HA -0.068 4.660 4.740 -0.021 0.000 0.180 393 N C 1.564 177.156 175.510 0.137 0.000 1.019 393 N CA 1.038 54.177 53.050 0.147 0.000 0.881 393 N CB -0.110 38.465 38.487 0.147 0.000 0.972 393 N HN 0.216 nan 8.380 nan 0.000 0.435 394 M N -0.175 119.488 119.600 0.105 0.000 2.419 394 M HA 0.066 4.534 4.480 -0.021 0.000 0.264 394 M C 1.706 178.021 176.300 0.025 0.000 1.082 394 M CA 0.353 55.689 55.300 0.060 0.000 1.119 394 M CB -0.404 32.211 32.600 0.025 0.000 1.398 394 M HN -0.102 nan 8.290 nan 0.000 0.453 395 V N 0.500 120.388 119.914 -0.044 0.000 2.427 395 V HA -0.226 3.881 4.120 -0.021 0.000 0.248 395 V C 2.262 178.242 176.094 -0.191 0.000 1.051 395 V CA 1.399 63.573 62.300 -0.211 0.000 1.048 395 V CB -0.368 31.145 31.823 -0.517 0.000 0.666 395 V HN 0.347 nan 8.190 nan 0.000 0.456 396 I N -1.070 119.429 120.570 -0.119 0.000 2.353 396 I HA -0.197 3.960 4.170 -0.021 0.000 0.248 396 I C 2.284 178.291 176.117 -0.184 0.000 1.119 396 I CA 1.410 62.634 61.300 -0.127 0.000 1.417 396 I CB -0.402 37.565 38.000 -0.055 0.000 1.078 396 I HN 0.325 nan 8.210 nan 0.000 0.421 397 F N 2.080 121.843 119.950 -0.312 0.000 2.095 397 F HA -0.253 4.262 4.527 -0.021 0.000 0.298 397 F C 2.695 178.352 175.800 -0.239 0.000 1.104 397 F CA 1.743 59.510 58.000 -0.389 0.000 1.232 397 F CB -0.389 38.520 39.000 -0.151 0.000 0.987 397 F HN -0.153 nan 8.300 nan 0.000 0.475 398 R N 0.218 120.848 120.500 0.217 0.000 2.105 398 R HA -0.187 4.141 4.340 -0.021 0.000 0.239 398 R C 2.017 178.303 176.300 -0.023 0.000 1.135 398 R CA 1.762 57.937 56.100 0.126 0.000 0.967 398 R CB -0.332 29.990 30.300 0.037 0.000 0.861 398 R HN 0.315 nan 8.270 nan 0.000 0.442 399 N N -0.084 118.563 118.700 -0.088 0.000 2.106 399 N HA -0.127 4.600 4.740 -0.021 0.000 0.188 399 N C 1.799 177.237 175.510 -0.120 0.000 1.029 399 N CA 1.300 54.292 53.050 -0.096 0.000 0.848 399 N CB -0.407 38.017 38.487 -0.105 0.000 1.007 399 N HN 0.037 nan 8.380 nan 0.000 0.423 400 V N 1.263 121.052 119.914 -0.208 0.000 2.343 400 V HA -0.139 3.968 4.120 -0.021 0.000 0.247 400 V C 2.150 178.122 176.094 -0.204 0.000 1.051 400 V CA 1.552 63.715 62.300 -0.229 0.000 1.036 400 V CB -0.588 31.001 31.823 -0.390 0.000 0.654 400 V HN 0.300 nan 8.190 nan 0.000 0.451 401 V N -1.810 117.951 119.914 -0.254 0.000 3.649 401 V HA 0.212 4.320 4.120 -0.021 0.000 0.275 401 V C 0.667 176.729 176.094 -0.054 0.000 1.281 401 V CA -0.114 62.083 62.300 -0.172 0.000 1.143 401 V CB -0.584 31.104 31.823 -0.226 0.000 0.892 401 V HN 0.475 nan 8.190 nan 0.000 0.441 402 D N 1.496 121.869 120.400 -0.045 0.000 2.520 402 D HA 0.376 5.004 4.640 -0.021 0.000 0.243 402 D C 1.406 177.704 176.300 -0.002 0.000 1.160 402 D CA 2.116 56.110 54.000 -0.010 0.000 0.877 402 D CB 0.323 41.113 40.800 -0.016 0.000 1.150 402 D HN 0.559 nan 8.370 nan 0.000 0.494 403 G N 3.453 112.261 108.800 0.013 0.000 2.349 403 G HA2 -0.240 3.707 3.960 -0.021 0.000 0.213 403 G HA3 -0.240 3.707 3.960 -0.021 0.000 0.213 403 G C 0.104 175.020 174.900 0.026 0.000 1.044 403 G CA -0.081 45.028 45.100 0.015 0.000 0.633 403 G HN 0.599 nan 8.290 nan 0.000 0.506 404 Q N 2.416 122.233 119.800 0.028 0.000 2.361 404 Q HA 0.319 4.647 4.340 -0.021 0.000 0.276 404 Q C -1.913 174.130 176.000 0.073 0.000 1.022 404 Q CA -0.603 55.227 55.803 0.044 0.000 0.898 404 Q CB 1.094 29.852 28.738 0.034 0.000 1.246 404 Q HN 0.485 nan 8.270 nan 0.000 0.410 405 P HA 0.112 nan 4.420 nan 0.000 0.274 405 P C -0.802 176.604 177.300 0.177 0.000 1.256 405 P CA -0.424 62.748 63.100 0.121 0.000 0.795 405 P CB 0.511 32.277 31.700 0.111 0.000 1.038 406 F N 1.628 121.591 119.950 0.022 0.000 2.411 406 F HA 0.454 4.969 4.527 -0.020 0.000 0.355 406 F C -0.010 175.855 175.800 0.109 0.000 1.117 406 F CA 0.634 58.648 58.000 0.024 0.000 1.139 406 F CB 0.331 39.239 39.000 -0.153 0.000 1.120 406 F HN 0.477 nan 8.300 nan 0.000 0.493 407 T N 1.513 116.028 114.554 -0.064 0.000 2.665 407 T HA 0.288 4.626 4.350 -0.021 0.000 0.303 407 T C -0.524 174.229 174.700 0.088 0.000 1.334 407 T CA -1.171 60.984 62.100 0.092 0.000 1.011 407 T CB 1.124 70.079 68.868 0.145 0.000 1.573 407 T HN 0.488 nan 8.240 nan 0.000 0.492 408 N N 0.587 119.409 118.700 0.203 0.000 2.725 408 N HA -0.124 4.603 4.740 -0.021 0.000 0.251 408 N C -0.547 175.164 175.510 0.336 0.000 1.031 408 N CA 0.687 53.894 53.050 0.262 0.000 0.720 408 N CB -0.857 37.786 38.487 0.260 0.000 0.930 408 N HN 0.711 nan 8.380 nan 0.000 0.543 409 W N 1.080 122.488 121.300 0.179 0.000 2.218 409 W HA 0.364 5.012 4.660 -0.020 0.000 0.326 409 W C -0.470 176.235 176.519 0.310 0.000 1.276 409 W CA -0.274 57.212 57.345 0.236 0.000 1.210 409 W CB 0.344 29.986 29.460 0.303 0.000 1.143 409 W HN 0.215 nan 8.180 nan 0.000 0.563 410 Y N 5.091 124.955 120.300 -0.726 0.000 2.524 410 Y HA 0.428 4.966 4.550 -0.021 0.000 0.347 410 Y C -1.598 173.841 175.900 -0.768 0.000 1.005 410 Y CA -0.823 57.003 58.100 -0.457 0.000 1.025 410 Y CB 1.535 39.914 38.460 -0.136 0.000 1.275 410 Y HN 0.536 nan 8.280 nan 0.000 0.460 411 D N 1.680 121.238 120.400 -1.404 0.000 2.717 411 D HA 0.175 4.802 4.640 -0.021 0.000 0.223 411 D C -1.047 174.777 176.300 -0.794 0.000 1.240 411 D CA -0.794 52.706 54.000 -0.834 0.000 0.801 411 D CB 0.854 41.604 40.800 -0.083 0.000 1.556 411 D HN 0.462 nan 8.370 nan 0.000 0.462 412 N N 1.126 119.648 118.700 -0.296 0.000 2.336 412 N HA 0.166 4.894 4.740 -0.021 0.000 0.189 412 N C 1.375 176.929 175.510 0.074 0.000 1.113 412 N CA 0.445 53.499 53.050 0.007 0.000 0.858 412 N CB 0.456 39.116 38.487 0.289 0.000 0.970 412 N HN 1.084 nan 8.380 nan 0.000 0.471 413 G N -1.227 107.599 108.800 0.043 0.000 2.175 413 G HA2 -0.296 3.652 3.960 -0.021 0.000 0.244 413 G HA3 -0.296 3.652 3.960 -0.021 0.000 0.244 413 G C 0.346 175.291 174.900 0.075 0.000 0.982 413 G CA 0.566 45.717 45.100 0.086 0.000 0.641 413 G HN 0.626 nan 8.290 nan 0.000 0.527 414 S N -0.751 114.992 115.700 0.072 0.000 3.906 414 S HA 0.455 4.913 4.470 -0.021 0.000 0.188 414 S C 1.050 175.601 174.600 -0.081 0.000 1.054 414 S CA 0.835 59.056 58.200 0.035 0.000 1.503 414 S CB 0.189 63.507 63.200 0.196 0.000 1.144 414 S HN 0.291 nan 8.310 nan 0.000 0.833 415 N N 0.913 119.540 118.700 -0.121 0.000 2.194 415 N HA 0.247 4.975 4.740 -0.021 0.000 0.231 415 N C -1.069 174.336 175.510 -0.176 0.000 1.247 415 N CA -0.223 52.714 53.050 -0.189 0.000 0.884 415 N CB 0.902 39.239 38.487 -0.249 0.000 1.146 415 N HN 0.445 nan 8.380 nan 0.000 0.516 416 Q N 1.035 120.775 119.800 -0.099 0.000 2.381 416 Q HA 0.503 4.831 4.340 -0.021 0.000 0.263 416 Q C -0.770 175.176 176.000 -0.090 0.000 1.030 416 Q CA -0.784 54.949 55.803 -0.117 0.000 0.772 416 Q CB 1.427 30.182 28.738 0.028 0.000 1.232 416 Q HN -0.001 nan 8.270 nan 0.000 0.476 417 V N -0.988 118.817 119.914 -0.181 0.000 3.074 417 V HA 1.041 5.148 4.120 -0.021 0.000 0.314 417 V C -0.856 175.074 176.094 -0.274 0.000 1.117 417 V CA -0.614 61.505 62.300 -0.302 0.000 1.014 417 V CB 1.617 33.198 31.823 -0.403 0.000 1.057 417 V HN 0.967 nan 8.190 nan 0.000 0.438 418 A N 2.079 124.639 122.820 -0.433 0.000 2.604 418 A HA 1.005 5.312 4.320 -0.021 0.000 0.295 418 A C -1.210 176.121 177.584 -0.422 0.000 1.067 418 A CA -0.382 51.347 52.037 -0.513 0.000 0.683 418 A CB 1.755 20.411 19.000 -0.572 0.000 1.281 418 A HN 2.280 nan 8.150 nan 0.000 0.407 419 F N -0.771 118.793 119.950 -0.643 0.000 2.713 419 F HA 0.885 5.399 4.527 -0.020 0.000 0.311 419 F C -0.026 175.490 175.800 -0.473 0.000 1.141 419 F CA -0.520 57.231 58.000 -0.415 0.000 0.939 419 F CB 1.019 39.809 39.000 -0.350 0.000 1.325 419 F HN 1.022 nan 8.300 nan 0.000 0.453 420 G N 0.637 109.521 108.800 0.140 0.000 2.498 420 G HA2 0.628 4.576 3.960 -0.021 0.000 0.312 420 G HA3 0.628 4.576 3.960 -0.021 0.000 0.312 420 G C -1.524 173.493 174.900 0.196 0.000 1.230 420 G CA -1.246 44.008 45.100 0.258 0.000 0.968 420 G HN 0.579 nan 8.290 nan 0.000 0.481 421 R N 0.917 121.532 120.500 0.191 0.000 2.332 421 R HA 0.480 4.807 4.340 -0.021 0.000 0.306 421 R C 0.958 177.309 176.300 0.085 0.000 1.117 421 R CA 0.262 56.453 56.100 0.152 0.000 1.108 421 R CB 0.306 30.709 30.300 0.171 0.000 1.126 421 R HN 1.250 nan 8.270 nan 0.000 0.548 422 G N 3.384 112.236 108.800 0.088 0.000 2.556 422 G HA2 -0.399 3.549 3.960 -0.021 0.000 0.283 422 G HA3 -0.399 3.549 3.960 -0.021 0.000 0.283 422 G C 0.269 175.200 174.900 0.052 0.000 1.177 422 G CA 0.445 45.583 45.100 0.063 0.000 0.978 422 G HN 0.644 nan 8.290 nan 0.000 0.554 423 N N 0.561 119.279 118.700 0.030 0.000 2.291 423 N HA 0.181 4.908 4.740 -0.021 0.000 0.244 423 N C 1.261 176.775 175.510 0.006 0.000 1.216 423 N CA -0.164 52.897 53.050 0.019 0.000 0.879 423 N CB 0.616 39.117 38.487 0.024 0.000 1.167 423 N HN 0.520 nan 8.380 nan 0.000 0.515 424 R N -0.143 120.349 120.500 -0.013 0.000 2.279 424 R HA 0.307 4.634 4.340 -0.021 0.000 0.195 424 R C 0.542 176.768 176.300 -0.124 0.000 0.905 424 R CA 0.443 56.514 56.100 -0.049 0.000 1.044 424 R CB 1.130 31.389 30.300 -0.068 0.000 1.056 424 R HN 0.271 nan 8.270 nan 0.000 0.535 425 G N 0.301 109.033 108.800 -0.113 0.000 2.698 425 G HA2 0.538 4.485 3.960 -0.021 0.000 0.293 425 G HA3 0.538 4.485 3.960 -0.021 0.000 0.293 425 G C -2.009 172.979 174.900 0.147 0.000 1.437 425 G CA -0.361 44.639 45.100 -0.166 0.000 0.852 425 G HN -0.008 nan 8.290 nan 0.000 0.499 426 F N 0.766 120.731 119.950 0.025 0.000 2.596 426 F HA 0.760 5.275 4.527 -0.021 0.000 0.311 426 F C -1.108 174.632 175.800 -0.099 0.000 1.116 426 F CA -1.026 56.938 58.000 -0.061 0.000 0.957 426 F CB 2.020 40.947 39.000 -0.122 0.000 1.250 426 F HN 0.493 nan 8.300 nan 0.000 0.444 427 I N 5.975 125.952 120.570 -0.987 0.000 2.619 427 I HA 0.712 4.869 4.170 -0.021 0.000 0.292 427 I C -1.818 173.537 176.117 -1.272 0.000 1.100 427 I CA -0.727 59.990 61.300 -0.971 0.000 1.043 427 I CB 1.838 39.237 38.000 -1.002 0.000 1.239 427 I HN 0.351 nan 8.210 nan 0.000 0.420 428 V N 7.325 126.609 119.914 -1.050 0.000 2.604 428 V HA 0.549 4.657 4.120 -0.021 0.000 0.305 428 V C -0.888 174.706 176.094 -0.833 0.000 1.043 428 V CA -0.427 61.315 62.300 -0.930 0.000 0.888 428 V CB 1.780 33.065 31.823 -0.897 0.000 0.995 428 V HN 0.491 nan 8.190 nan 0.000 0.429 429 F N 2.357 122.040 119.950 -0.445 0.000 2.561 429 F HA 0.623 5.138 4.527 -0.021 0.000 0.321 429 F C 0.135 175.685 175.800 -0.416 0.000 1.065 429 F CA -0.820 57.001 58.000 -0.299 0.000 0.934 429 F CB 1.945 40.799 39.000 -0.244 0.000 1.215 429 F HN 0.478 nan 8.300 nan 0.000 0.471 430 N N 1.147 119.791 118.700 -0.094 0.000 2.640 430 N HA 0.183 4.911 4.740 -0.021 0.000 0.262 430 N C -1.129 174.300 175.510 -0.134 0.000 1.174 430 N CA -0.239 52.708 53.050 -0.173 0.000 0.791 430 N CB 0.441 38.843 38.487 -0.142 0.000 1.279 430 N HN 0.537 nan 8.380 nan 0.000 0.535 431 N N 1.611 120.201 118.700 -0.183 0.000 2.273 431 N HA 0.166 4.893 4.740 -0.021 0.000 0.231 431 N C -0.918 174.428 175.510 -0.273 0.000 1.134 431 N CA -0.141 52.795 53.050 -0.191 0.000 0.856 431 N CB 0.282 38.649 38.487 -0.200 0.000 1.068 431 N HN 0.515 nan 8.380 nan 0.000 0.510 432 D N -0.567 119.579 120.400 -0.423 0.000 2.388 432 D HA 0.136 4.764 4.640 -0.021 0.000 0.254 432 D C 0.078 176.033 176.300 -0.575 0.000 1.111 432 D CA -0.126 53.426 54.000 -0.746 0.000 0.993 432 D CB 0.824 40.697 40.800 -1.544 0.000 1.118 432 D HN 0.093 nan 8.370 nan 0.000 0.502 433 D N 0.373 120.472 120.400 -0.502 0.000 2.325 433 D HA 0.104 4.732 4.640 -0.021 0.000 0.234 433 D C -0.079 176.306 176.300 0.142 0.000 1.122 433 D CA 0.057 54.014 54.000 -0.071 0.000 0.850 433 D CB 0.031 40.897 40.800 0.109 0.000 0.921 433 D HN 0.319 nan 8.370 nan 0.000 0.513 434 W N -0.822 120.517 121.300 0.065 0.000 3.083 434 W HA 0.514 5.162 4.660 -0.021 0.000 0.333 434 W C -0.441 176.138 176.519 0.099 0.000 1.217 434 W CA -1.102 56.285 57.345 0.071 0.000 1.170 434 W CB 0.040 29.537 29.460 0.062 0.000 1.437 434 W HN -0.427 nan 8.180 nan 0.000 0.557 435 S N 1.689 117.596 115.700 0.345 0.000 2.563 435 S HA 0.188 4.645 4.470 -0.021 0.000 0.284 435 S C -1.011 173.795 174.600 0.343 0.000 1.331 435 S CA -0.078 58.278 58.200 0.260 0.000 1.047 435 S CB 0.066 63.384 63.200 0.197 0.000 0.859 435 S HN 0.422 nan 8.310 nan 0.000 0.514 436 F N 2.792 122.810 119.950 0.114 0.000 2.403 436 F HA 0.509 5.024 4.527 -0.021 0.000 0.355 436 F C -0.018 175.821 175.800 0.066 0.000 1.119 436 F CA -0.383 57.681 58.000 0.107 0.000 1.007 436 F CB 1.108 40.133 39.000 0.043 0.000 1.194 436 F HN 0.421 nan 8.300 nan 0.000 0.443 437 S N 8.166 123.623 115.700 -0.405 0.000 2.652 437 S HA 0.731 5.188 4.470 -0.021 0.000 0.252 437 S C -1.936 172.375 174.600 -0.482 0.000 1.219 437 S CA -0.473 57.547 58.200 -0.301 0.000 1.151 437 S CB 0.402 63.593 63.200 -0.015 0.000 1.080 437 S HN 0.777 nan 8.310 nan 0.000 0.481 438 L N 3.749 124.560 121.223 -0.686 0.000 2.506 438 L HA 0.643 4.970 4.340 -0.021 0.000 0.257 438 L C -0.660 176.080 176.870 -0.217 0.000 0.964 438 L CA 0.023 54.598 54.840 -0.442 0.000 0.836 438 L CB 2.154 43.814 42.059 -0.665 0.000 1.384 438 L HN 0.495 nan 8.230 nan 0.000 0.410 439 T N 4.697 119.270 114.554 0.033 0.000 2.749 439 T HA 0.642 4.979 4.350 -0.021 0.000 0.295 439 T C -0.287 174.450 174.700 0.063 0.000 0.936 439 T CA -0.046 62.141 62.100 0.144 0.000 1.060 439 T CB 0.141 69.114 68.868 0.174 0.000 0.904 439 T HN 0.407 nan 8.240 nan 0.000 0.500 440 L N 2.625 123.936 121.223 0.146 0.000 2.341 440 L HA 0.526 4.853 4.340 -0.021 0.000 0.267 440 L C 0.041 176.891 176.870 -0.033 0.000 1.009 440 L CA -1.359 53.502 54.840 0.034 0.000 0.819 440 L CB 2.028 44.105 42.059 0.030 0.000 1.323 440 L HN 0.447 nan 8.230 nan 0.000 0.425 441 Q N 0.566 120.323 119.800 -0.072 0.000 2.293 441 Q HA 0.130 4.457 4.340 -0.021 0.000 0.263 441 Q C 0.488 176.230 176.000 -0.430 0.000 1.002 441 Q CA 0.292 56.013 55.803 -0.136 0.000 0.910 441 Q CB 1.283 30.003 28.738 -0.030 0.000 1.185 441 Q HN 0.699 nan 8.270 nan 0.000 0.401 442 T N 0.272 114.479 114.554 -0.578 0.000 3.014 442 T HA 0.280 4.617 4.350 -0.021 0.000 0.250 442 T C 1.304 175.745 174.700 -0.432 0.000 1.060 442 T CA 0.306 61.755 62.100 -1.084 0.000 1.040 442 T CB -0.094 68.233 68.868 -0.903 0.000 0.971 442 T HN 1.089 nan 8.240 nan 0.000 0.497 443 G N 1.187 109.864 108.800 -0.206 0.000 2.175 443 G HA2 -0.209 3.738 3.960 -0.021 0.000 0.265 443 G HA3 -0.209 3.738 3.960 -0.021 0.000 0.265 443 G C -0.161 174.705 174.900 -0.056 0.000 0.979 443 G CA 0.515 45.571 45.100 -0.073 0.000 0.663 443 G HN 0.586 nan 8.290 nan 0.000 0.533 444 L N 0.594 121.755 121.223 -0.104 0.000 2.399 444 L HA 0.637 4.964 4.340 -0.021 0.000 0.265 444 L C -1.757 175.133 176.870 0.033 0.000 1.089 444 L CA -2.100 52.705 54.840 -0.059 0.000 0.802 444 L CB 0.830 42.767 42.059 -0.203 0.000 1.180 444 L HN -0.156 nan 8.230 nan 0.000 0.454 445 P HA 0.198 nan 4.420 nan 0.000 0.271 445 P C -0.993 176.410 177.300 0.172 0.000 1.216 445 P CA -0.387 62.788 63.100 0.124 0.000 0.776 445 P CB 0.643 32.416 31.700 0.122 0.000 0.881 446 A N 2.673 125.549 122.820 0.094 0.000 2.555 446 A HA 0.479 4.786 4.320 -0.021 0.000 0.233 446 A C 0.881 178.500 177.584 0.058 0.000 1.060 446 A CA 1.304 53.391 52.037 0.084 0.000 0.759 446 A CB -0.968 18.054 19.000 0.037 0.000 0.995 446 A HN 0.786 nan 8.150 nan 0.000 0.506 447 G N -0.237 108.596 108.800 0.056 0.000 2.369 447 G HA2 0.430 4.377 3.960 -0.021 0.000 0.293 447 G HA3 0.430 4.377 3.960 -0.021 0.000 0.293 447 G C -0.711 174.151 174.900 -0.062 0.000 1.301 447 G CA -0.203 44.851 45.100 -0.078 0.000 0.913 447 G HN 1.067 nan 8.290 nan 0.000 0.540 448 T N 0.996 115.439 114.554 -0.186 0.000 2.771 448 T HA 0.659 4.997 4.350 -0.021 0.000 0.281 448 T C -1.119 173.383 174.700 -0.329 0.000 0.982 448 T CA 0.084 62.127 62.100 -0.095 0.000 0.978 448 T CB 0.735 69.636 68.868 0.055 0.000 0.930 448 T HN 0.404 nan 8.240 nan 0.000 0.447 449 Y N 0.383 120.596 120.300 -0.145 0.000 2.509 449 Y HA 0.465 5.002 4.550 -0.021 0.000 0.341 449 Y C 0.454 176.249 175.900 -0.175 0.000 1.038 449 Y CA -1.147 56.866 58.100 -0.146 0.000 1.089 449 Y CB 1.063 39.449 38.460 -0.123 0.000 1.241 449 Y HN 0.550 nan 8.280 nan 0.000 0.468 450 c N 1.882 120.486 118.600 0.006 0.000 2.435 450 c HA 0.185 4.743 4.570 -0.021 0.000 0.375 450 c C 0.220 174.283 174.090 -0.045 0.000 1.281 450 c CA -0.702 55.597 56.329 -0.050 0.000 1.963 450 c CB -0.426 42.047 42.510 -0.061 0.000 2.490 450 c HN 0.782 nan 8.230 nan 0.000 0.557 451 D N 1.684 122.048 120.400 -0.061 0.000 2.338 451 D HA 0.183 4.810 4.640 -0.021 0.000 0.255 451 D C 1.047 177.309 176.300 -0.063 0.000 1.237 451 D CA -0.322 53.640 54.000 -0.063 0.000 0.883 451 D CB 0.964 41.712 40.800 -0.087 0.000 1.087 451 D HN 0.431 nan 8.370 nan 0.000 0.485 452 V N 2.624 122.518 119.914 -0.033 0.000 3.380 452 V HA -0.035 4.072 4.120 -0.021 0.000 0.268 452 V C 1.535 177.605 176.094 -0.041 0.000 1.168 452 V CA 0.413 62.718 62.300 0.008 0.000 1.156 452 V CB -0.718 31.187 31.823 0.137 0.000 0.785 452 V HN 0.512 nan 8.190 nan 0.000 0.487 453 I N 2.359 122.832 120.570 -0.162 0.000 2.270 453 I HA -0.056 4.101 4.170 -0.021 0.000 0.239 453 I C 2.851 178.859 176.117 -0.182 0.000 1.080 453 I CA 2.026 63.158 61.300 -0.280 0.000 1.383 453 I CB -1.308 36.275 38.000 -0.695 0.000 1.097 453 I HN 0.585 nan 8.210 nan 0.000 0.420 454 S N -0.208 115.390 115.700 -0.170 0.000 2.436 454 S HA 0.171 4.629 4.470 -0.021 0.000 0.228 454 S C 1.137 175.700 174.600 -0.062 0.000 1.014 454 S CA 0.571 58.706 58.200 -0.108 0.000 0.950 454 S CB -0.252 62.887 63.200 -0.101 0.000 0.784 454 S HN 0.445 nan 8.310 nan 0.000 0.504 455 G N -0.243 108.525 108.800 -0.052 0.000 2.976 455 G HA2 0.591 4.538 3.960 -0.021 0.000 0.276 455 G HA3 0.591 4.538 3.960 -0.021 0.000 0.276 455 G C -2.070 172.826 174.900 -0.006 0.000 1.207 455 G CA -0.559 44.527 45.100 -0.025 0.000 0.803 455 G HN 0.243 nan 8.290 nan 0.000 0.572 456 D N -0.532 119.868 120.400 -0.001 0.000 2.602 456 D HA 0.298 4.925 4.640 -0.021 0.000 0.236 456 D C -1.134 175.164 176.300 -0.004 0.000 1.209 456 D CA -0.555 53.452 54.000 0.012 0.000 0.831 456 D CB 2.868 43.685 40.800 0.029 0.000 1.478 456 D HN 0.381 nan 8.370 nan 0.000 0.438 457 K N 1.690 122.087 120.400 -0.004 0.000 2.262 457 K HA 0.545 4.852 4.320 -0.021 0.000 0.282 457 K C -1.031 175.566 176.600 -0.005 0.000 1.066 457 K CA -0.215 56.061 56.287 -0.018 0.000 0.901 457 K CB 0.350 32.831 32.500 -0.032 0.000 1.089 457 K HN 0.370 nan 8.250 nan 0.000 0.476 458 I N 3.835 124.400 120.570 -0.008 0.000 2.607 458 I HA 0.129 4.287 4.170 -0.021 0.000 0.290 458 I C -0.420 175.693 176.117 -0.007 0.000 1.129 458 I CA -0.980 60.319 61.300 -0.002 0.000 1.042 458 I CB 1.948 39.950 38.000 0.004 0.000 1.242 458 I HN 0.784 nan 8.210 nan 0.000 0.421 459 N N 3.587 122.283 118.700 -0.006 0.000 2.741 459 N HA -0.190 4.538 4.740 -0.021 0.000 0.251 459 N C 0.670 176.172 175.510 -0.013 0.000 1.112 459 N CA 1.542 54.587 53.050 -0.008 0.000 0.750 459 N CB -0.810 37.673 38.487 -0.005 0.000 1.119 459 N HN 1.205 nan 8.380 nan 0.000 0.561 460 G N -1.774 107.015 108.800 -0.019 0.000 2.149 460 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.235 460 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.235 460 G C -0.386 174.498 174.900 -0.027 0.000 1.018 460 G CA 0.195 45.279 45.100 -0.027 0.000 0.728 460 G HN 0.543 nan 8.290 nan 0.000 0.508 461 N N -1.580 117.105 118.700 -0.025 0.000 2.708 461 N HA 0.471 5.199 4.740 -0.021 0.000 0.257 461 N C -0.717 174.777 175.510 -0.026 0.000 1.373 461 N CA -0.018 53.018 53.050 -0.023 0.000 0.843 461 N CB 1.735 40.214 38.487 -0.014 0.000 1.503 461 N HN 0.157 nan 8.380 nan 0.000 0.504 462 c N 0.624 119.207 118.600 -0.029 0.000 2.319 462 c HA 0.374 4.932 4.570 -0.021 0.000 0.335 462 c C 2.057 176.133 174.090 -0.024 0.000 1.274 462 c CA -0.496 55.813 56.329 -0.033 0.000 1.806 462 c CB 0.373 42.852 42.510 -0.051 0.000 2.329 462 c HN 0.825 nan 8.230 nan 0.000 0.524 463 T N -0.316 114.227 114.554 -0.019 0.000 3.067 463 T HA 0.243 4.580 4.350 -0.021 0.000 0.257 463 T C 0.880 175.569 174.700 -0.020 0.000 1.105 463 T CA 0.781 62.873 62.100 -0.014 0.000 1.104 463 T CB 0.120 68.984 68.868 -0.006 0.000 0.925 463 T HN 0.846 nan 8.240 nan 0.000 0.498 464 G N 0.988 109.769 108.800 -0.030 0.000 3.212 464 G HA2 0.592 4.540 3.960 -0.021 0.000 0.188 464 G HA3 0.592 4.540 3.960 -0.021 0.000 0.188 464 G C -0.555 174.315 174.900 -0.050 0.000 1.254 464 G CA -0.868 44.209 45.100 -0.039 0.000 0.957 464 G HN 0.344 nan 8.290 nan 0.000 0.596 465 I N 0.085 120.618 120.570 -0.062 0.000 2.993 465 I HA 0.293 4.451 4.170 -0.021 0.000 0.286 465 I C -0.699 175.347 176.117 -0.119 0.000 1.215 465 I CA 0.435 61.687 61.300 -0.079 0.000 1.393 465 I CB 0.671 38.628 38.000 -0.073 0.000 1.371 465 I HN 0.342 nan 8.210 nan 0.000 0.602 466 K N 7.344 127.632 120.400 -0.187 0.000 2.397 466 K HA 0.542 4.849 4.320 -0.021 0.000 0.253 466 K C -1.067 175.203 176.600 -0.550 0.000 0.932 466 K CA -0.802 55.290 56.287 -0.325 0.000 0.795 466 K CB 2.406 34.696 32.500 -0.351 0.000 1.159 466 K HN 0.415 nan 8.250 nan 0.000 0.424 467 I N 2.767 123.042 120.570 -0.492 0.000 2.460 467 I HA 0.312 4.470 4.170 -0.021 0.000 0.298 467 I C -0.675 175.119 176.117 -0.539 0.000 0.989 467 I CA -0.825 60.156 61.300 -0.532 0.000 1.173 467 I CB 0.951 38.722 38.000 -0.382 0.000 1.338 467 I HN 0.509 nan 8.210 nan 0.000 0.456 468 Y N 4.054 124.297 120.300 -0.095 0.000 2.328 468 Y HA 0.445 4.983 4.550 -0.021 0.000 0.333 468 Y C 0.126 176.004 175.900 -0.036 0.000 0.958 468 Y CA -0.941 57.137 58.100 -0.036 0.000 1.167 468 Y CB 1.564 39.992 38.460 -0.053 0.000 1.151 468 Y HN 0.146 nan 8.280 nan 0.000 0.470 469 V N 3.700 123.719 119.914 0.175 0.000 2.439 469 V HA 0.422 4.529 4.120 -0.021 0.000 0.282 469 V C 0.266 176.414 176.094 0.091 0.000 1.039 469 V CA -0.816 61.549 62.300 0.108 0.000 0.913 469 V CB 1.238 33.163 31.823 0.170 0.000 0.983 469 V HN 0.889 nan 8.190 nan 0.000 0.460 470 S N 2.451 118.179 115.700 0.046 0.000 2.686 470 S HA 0.221 4.679 4.470 -0.021 0.000 0.270 470 S C 0.724 175.338 174.600 0.023 0.000 1.194 470 S CA -0.578 57.639 58.200 0.028 0.000 0.990 470 S CB 0.800 64.008 63.200 0.012 0.000 1.029 470 S HN 0.676 nan 8.310 nan 0.000 0.560 471 D N 0.955 121.363 120.400 0.013 0.000 2.265 471 D HA -0.094 4.533 4.640 -0.021 0.000 0.208 471 D C 0.609 176.915 176.300 0.010 0.000 0.977 471 D CA 1.547 55.554 54.000 0.011 0.000 0.871 471 D CB -0.540 40.263 40.800 0.005 0.000 0.925 471 D HN 0.846 nan 8.370 nan 0.000 0.485 472 D N -1.501 118.903 120.400 0.007 0.000 2.358 472 D HA 0.311 4.938 4.640 -0.021 0.000 0.224 472 D C 1.470 177.766 176.300 -0.006 0.000 1.123 472 D CA 0.304 54.306 54.000 0.004 0.000 0.833 472 D CB 0.295 41.098 40.800 0.005 0.000 0.946 472 D HN 0.087 nan 8.370 nan 0.000 0.505 473 G N 0.268 109.063 108.800 -0.008 0.000 2.284 473 G HA2 -0.352 3.595 3.960 -0.021 0.000 0.261 473 G HA3 -0.352 3.595 3.960 -0.021 0.000 0.261 473 G C 0.527 175.387 174.900 -0.067 0.000 0.997 473 G CA 0.165 45.242 45.100 -0.038 0.000 0.621 473 G HN 0.284 nan 8.290 nan 0.000 0.534 474 K N 0.848 121.228 120.400 -0.035 0.000 2.440 474 K HA 0.584 4.892 4.320 -0.021 0.000 0.270 474 K C 0.376 176.964 176.600 -0.019 0.000 0.980 474 K CA 0.881 57.153 56.287 -0.024 0.000 0.953 474 K CB 1.099 33.600 32.500 0.003 0.000 0.925 474 K HN 1.320 nan 8.250 nan 0.000 0.497 475 A N 1.715 124.538 122.820 0.004 0.000 2.577 475 A HA 0.305 4.613 4.320 -0.021 0.000 0.297 475 A C -1.671 175.884 177.584 -0.049 0.000 1.060 475 A CA -0.741 51.252 52.037 -0.073 0.000 0.697 475 A CB 0.891 19.770 19.000 -0.201 0.000 1.281 475 A HN 0.810 nan 8.150 nan 0.000 0.402 476 H N 0.553 119.475 119.070 -0.247 0.000 2.502 476 H HA 0.768 5.312 4.556 -0.021 0.000 0.327 476 H C -1.416 173.694 175.328 -0.363 0.000 1.099 476 H CA -0.073 55.894 56.048 -0.136 0.000 1.323 476 H CB 0.504 30.224 29.762 -0.071 0.000 1.450 476 H HN 0.444 nan 8.280 nan 0.000 0.502 477 F N 1.633 121.303 119.950 -0.467 0.000 2.576 477 F HA 0.427 4.942 4.527 -0.021 0.000 0.313 477 F C -0.253 175.391 175.800 -0.261 0.000 1.078 477 F CA -0.813 57.074 58.000 -0.187 0.000 0.921 477 F CB 2.301 41.334 39.000 0.054 0.000 1.232 477 F HN 0.470 nan 8.300 nan 0.000 0.459 478 S N 3.315 119.100 115.700 0.142 0.000 2.673 478 S HA 0.686 5.143 4.470 -0.021 0.000 0.256 478 S C -1.365 173.343 174.600 0.179 0.000 1.141 478 S CA -0.327 57.956 58.200 0.139 0.000 1.109 478 S CB -0.006 63.264 63.200 0.115 0.000 1.101 478 S HN 0.520 nan 8.310 nan 0.000 0.471 479 I N 3.409 124.129 120.570 0.251 0.000 2.418 479 I HA 0.371 4.529 4.170 -0.021 0.000 0.287 479 I C 0.291 176.497 176.117 0.148 0.000 1.008 479 I CA -0.668 60.725 61.300 0.154 0.000 1.104 479 I CB 2.039 40.092 38.000 0.088 0.000 1.264 479 I HN 0.554 nan 8.210 nan 0.000 0.438 480 S N 4.996 120.756 115.700 0.099 0.000 2.523 480 S HA 0.077 4.535 4.470 -0.021 0.000 0.275 480 S C 1.441 176.078 174.600 0.062 0.000 1.281 480 S CA -0.739 57.515 58.200 0.090 0.000 1.050 480 S CB 0.469 63.713 63.200 0.073 0.000 0.937 480 S HN 0.742 nan 8.310 nan 0.000 0.492 481 N N 3.447 122.178 118.700 0.053 0.000 2.588 481 N HA -0.129 4.598 4.740 -0.021 0.000 0.190 481 N C 0.927 176.449 175.510 0.020 0.000 1.094 481 N CA 1.195 54.248 53.050 0.006 0.000 0.921 481 N CB -0.468 38.007 38.487 -0.020 0.000 0.959 481 N HN 0.565 nan 8.380 nan 0.000 0.448 482 S N -1.884 113.839 115.700 0.038 0.000 2.568 482 S HA 0.557 5.015 4.470 -0.021 0.000 0.232 482 S C 0.671 175.291 174.600 0.033 0.000 0.975 482 S CA -0.492 57.729 58.200 0.036 0.000 0.949 482 S CB 0.115 63.339 63.200 0.040 0.000 0.829 482 S HN 0.497 nan 8.310 nan 0.000 0.479 483 A N 1.815 124.656 122.820 0.035 0.000 2.445 483 A HA 0.324 4.631 4.320 -0.021 0.000 0.242 483 A C 1.282 178.882 177.584 0.028 0.000 1.075 483 A CA -0.002 52.052 52.037 0.028 0.000 0.777 483 A CB 0.048 19.064 19.000 0.027 0.000 1.013 483 A HN 0.550 nan 8.150 nan 0.000 0.493 484 E N 0.780 120.989 120.200 0.015 0.000 2.049 484 E HA -0.188 4.149 4.350 -0.021 0.000 0.198 484 E C -0.451 176.172 176.600 0.037 0.000 1.007 484 E CA 1.616 58.025 56.400 0.015 0.000 0.809 484 E CB 0.068 29.765 29.700 -0.006 0.000 0.749 484 E HN 0.700 nan 8.360 nan 0.000 0.450 485 D N 0.621 121.035 120.400 0.022 0.000 2.461 485 D HA 0.115 4.743 4.640 -0.021 0.000 0.240 485 D C -2.127 174.212 176.300 0.065 0.000 1.094 485 D CA -1.487 52.550 54.000 0.063 0.000 0.868 485 D CB 1.601 42.358 40.800 -0.072 0.000 1.062 485 D HN 0.204 nan 8.370 nan 0.000 0.530 486 P HA 0.005 nan 4.420 nan 0.000 0.279 486 P C -0.595 176.820 177.300 0.191 0.000 1.451 486 P CA 0.029 63.209 63.100 0.135 0.000 0.783 486 P CB -0.722 31.037 31.700 0.099 0.000 1.490 487 F N -1.707 118.155 119.950 -0.147 0.000 2.628 487 F HA 0.605 5.120 4.527 -0.021 0.000 0.309 487 F C -1.494 174.121 175.800 -0.307 0.000 1.108 487 F CA -2.297 55.503 58.000 -0.333 0.000 0.971 487 F CB 0.591 39.279 39.000 -0.519 0.000 1.279 487 F HN -0.344 nan 8.300 nan 0.000 0.441 488 I N 2.869 123.195 120.570 -0.406 0.000 2.441 488 I HA 0.789 4.947 4.170 -0.021 0.000 0.295 488 I C -0.496 175.422 176.117 -0.333 0.000 0.994 488 I CA -1.172 59.928 61.300 -0.334 0.000 1.144 488 I CB 1.984 39.956 38.000 -0.048 0.000 1.314 488 I HN 0.977 nan 8.210 nan 0.000 0.445 489 A N 7.806 130.483 122.820 -0.238 0.000 2.353 489 A HA 0.825 5.132 4.320 -0.021 0.000 0.299 489 A C -0.777 176.869 177.584 0.103 0.000 1.089 489 A CA -0.456 51.527 52.037 -0.089 0.000 0.736 489 A CB 0.916 19.827 19.000 -0.149 0.000 1.195 489 A HN 0.717 nan 8.150 nan 0.000 0.447 490 I N 0.574 121.255 120.570 0.184 0.000 2.608 490 I HA 0.941 5.099 4.170 -0.021 0.000 0.295 490 I C -0.660 175.491 176.117 0.057 0.000 1.049 490 I CA -0.858 60.479 61.300 0.062 0.000 1.063 490 I CB 2.252 40.225 38.000 -0.045 0.000 1.248 490 I HN 0.894 nan 8.210 nan 0.000 0.424 491 H N 3.116 122.174 119.070 -0.019 0.000 2.990 491 H HA 0.730 5.273 4.556 -0.021 0.000 0.343 491 H C 0.503 175.856 175.328 0.041 0.000 1.270 491 H CA -0.383 55.572 56.048 -0.156 0.000 1.118 491 H CB 1.236 30.756 29.762 -0.403 0.000 1.861 491 H HN 0.679 nan 8.280 nan 0.000 0.544 492 A N 0.379 123.310 122.820 0.185 0.000 1.954 492 A HA -0.255 4.053 4.320 -0.021 0.000 0.222 492 A C 1.544 179.232 177.584 0.173 0.000 1.199 492 A CA 2.159 54.319 52.037 0.204 0.000 0.657 492 A CB -0.725 18.341 19.000 0.110 0.000 0.823 492 A HN 0.756 nan 8.150 nan 0.000 0.463 493 E N -0.244 120.132 120.200 0.294 0.000 2.445 493 E HA 0.022 4.360 4.350 -0.021 0.000 0.189 493 E C 1.211 177.799 176.600 -0.020 0.000 1.069 493 E CA 0.792 57.300 56.400 0.180 0.000 0.871 493 E CB -0.069 29.801 29.700 0.283 0.000 0.991 493 E HN 0.757 nan 8.360 nan 0.000 0.481 494 S N -0.712 114.828 115.700 -0.266 0.000 2.701 494 S HA 0.160 4.617 4.470 -0.021 0.000 0.242 494 S C 0.604 175.143 174.600 -0.101 0.000 1.025 494 S CA -0.502 57.543 58.200 -0.258 0.000 1.016 494 S CB 0.390 63.294 63.200 -0.492 0.000 0.977 494 S HN -0.046 nan 8.310 nan 0.000 0.546 495 K N 1.989 122.331 120.400 -0.096 0.000 2.322 495 K HA 0.381 4.688 4.320 -0.021 0.000 0.283 495 K C -0.149 176.299 176.600 -0.252 0.000 1.042 495 K CA -0.529 55.542 56.287 -0.360 0.000 0.958 495 K CB 0.482 32.691 32.500 -0.485 0.000 0.984 495 K HN 0.322 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.063 121.223 -0.266 0.000 2.949 496 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 496 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 496 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502