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 1f60_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKEKSHINVV VIGHVDSGKS TTTGHLIYKC GGIDKRTIEK FEKEAAELGK DATA SEQUENCE GSFKYAWVLD KLKAERERGI TIDIALWKFE TPKYQVTVID APGHRDFIKN DATA SEQUENCE MITGTSQADC AILIIAGGVG EFEAGISKDG QTREHALLAF TLGVRQLIVA DATA SEQUENCE VNKMDSVKWD ESRFQEIVKE TSNFIKKVGY NPKTVPFVPI SGWNGDNMIE DATA SEQUENCE ATTNAPWYKG WEKETKAGVV KGKTLLEAID AIEQPSRPTD KPLRLPLQDV DATA SEQUENCE YKIGGIGTVP VGRVETGVIK PGMVVTFAPA GVTTEVKSVE MHHEQLEQGV DATA SEQUENCE PGDNVGFNVK NVSVKEIRRG NVCGDAKNDP PKGCASFNAT VIVLNHPGQI DATA SEQUENCE SAGYSPVLDC HTAHIACRFD ELLEKNDRRS GKKLEDHPKF LKSGDAALVK DATA SEQUENCE FVPSKPMCVE AFSEYPPLGR FAVRDMRQTV AVGVIKSVDK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.903 174.900 0.006 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 K N 1.083 121.484 120.400 0.001 0.000 2.202 3 K HA 0.319 4.640 4.320 0.002 0.000 0.264 3 K C 0.212 176.810 176.600 -0.002 0.000 1.010 3 K CA -0.478 55.807 56.287 -0.004 0.000 0.940 3 K CB 1.263 33.755 32.500 -0.013 0.000 0.983 3 K HN 0.458 nan 8.250 nan 0.000 0.475 4 E N 2.463 122.664 120.200 0.001 0.000 2.344 4 E HA 0.015 4.366 4.350 0.002 0.000 0.270 4 E C -1.149 175.451 176.600 0.001 0.000 1.021 4 E CA -0.047 56.359 56.400 0.011 0.000 0.887 4 E CB 0.693 30.404 29.700 0.019 0.000 0.997 4 E HN 0.244 nan 8.360 nan 0.000 0.429 5 K N 1.621 122.026 120.400 0.008 0.000 2.208 5 K HA 0.408 4.729 4.320 0.002 0.000 0.247 5 K C -1.045 175.590 176.600 0.058 0.000 0.953 5 K CA -0.609 55.673 56.287 -0.008 0.000 0.837 5 K CB 2.089 34.559 32.500 -0.049 0.000 1.131 5 K HN 0.379 nan 8.250 nan 0.000 0.431 6 S N 0.754 116.516 115.700 0.102 0.000 2.646 6 S HA 0.347 4.818 4.470 0.002 0.000 0.276 6 S C -0.674 174.085 174.600 0.266 0.000 1.222 6 S CA -0.779 57.562 58.200 0.235 0.000 1.014 6 S CB 0.426 63.798 63.200 0.286 0.000 0.991 6 S HN 0.411 nan 8.310 nan 0.000 0.533 7 H N 1.244 120.386 119.070 0.120 0.000 2.457 7 H HA 0.581 5.139 4.556 0.002 0.000 0.335 7 H C -0.206 175.086 175.328 -0.059 0.000 1.115 7 H CA -0.429 55.641 56.048 0.037 0.000 1.219 7 H CB 1.156 30.923 29.762 0.009 0.000 1.471 7 H HN 0.535 nan 8.280 nan 0.000 0.491 8 I N 0.009 120.525 120.570 -0.090 0.000 3.074 8 I HA 0.455 4.626 4.170 0.002 0.000 0.310 8 I C -0.887 175.147 176.117 -0.138 0.000 1.153 8 I CA -1.216 59.961 61.300 -0.206 0.000 0.993 8 I CB 2.493 40.192 38.000 -0.501 0.000 1.237 8 I HN 0.303 nan 8.210 nan 0.000 0.443 9 N N 2.280 120.916 118.700 -0.106 0.000 2.321 9 N HA 0.690 5.431 4.740 0.002 0.000 0.299 9 N C -1.252 174.227 175.510 -0.052 0.000 1.048 9 N CA -0.419 52.596 53.050 -0.058 0.000 0.836 9 N CB 2.812 41.288 38.487 -0.018 0.000 1.269 9 N HN 0.456 nan 8.380 nan 0.000 0.486 10 V N 1.158 121.059 119.914 -0.021 0.000 2.789 10 V HA 0.484 4.605 4.120 0.002 0.000 0.311 10 V C -0.560 175.570 176.094 0.059 0.000 1.073 10 V CA -0.872 61.437 62.300 0.015 0.000 0.921 10 V CB 2.606 34.449 31.823 0.034 0.000 1.009 10 V HN 0.351 nan 8.190 nan 0.000 0.426 11 V N 5.371 125.323 119.914 0.064 0.000 2.540 11 V HA 0.662 4.783 4.120 0.002 0.000 0.302 11 V C -0.779 175.362 176.094 0.078 0.000 1.035 11 V CA -0.292 62.055 62.300 0.078 0.000 0.873 11 V CB 2.167 34.044 31.823 0.091 0.000 0.992 11 V HN 0.641 nan 8.190 nan 0.000 0.428 12 V N 8.240 128.203 119.914 0.081 0.000 2.370 12 V HA 0.549 4.670 4.120 0.002 0.000 0.283 12 V C 0.066 176.216 176.094 0.093 0.000 1.023 12 V CA -0.361 61.991 62.300 0.087 0.000 0.857 12 V CB 1.159 33.043 31.823 0.102 0.000 0.985 12 V HN 0.825 nan 8.190 nan 0.000 0.443 13 I N 1.773 122.414 120.570 0.120 0.000 2.892 13 I HA 1.119 5.290 4.170 0.002 0.000 0.306 13 I C 0.126 176.343 176.117 0.166 0.000 1.078 13 I CA -0.698 60.714 61.300 0.186 0.000 1.032 13 I CB 2.536 40.692 38.000 0.260 0.000 1.229 13 I HN 0.778 nan 8.210 nan 0.000 0.435 14 G N 1.281 110.191 108.800 0.184 0.000 2.347 14 G HA2 0.121 4.082 3.960 0.002 0.000 0.303 14 G HA3 0.121 4.082 3.960 0.002 0.000 0.303 14 G C -1.885 173.097 174.900 0.137 0.000 1.481 14 G CA -0.832 44.355 45.100 0.145 0.000 0.914 14 G HN 1.064 nan 8.290 nan 0.000 0.638 15 H N 0.081 119.161 119.070 0.015 0.000 2.679 15 H HA 0.259 4.816 4.556 0.002 0.000 0.369 15 H C 2.118 177.453 175.328 0.011 0.000 1.178 15 H CA 0.656 56.699 56.048 -0.007 0.000 1.419 15 H CB 1.735 31.466 29.762 -0.051 0.000 1.458 15 H HN 0.788 nan 8.280 nan 0.000 0.605 16 V N 0.443 120.036 119.914 -0.535 0.000 2.688 16 V HA -0.181 3.940 4.120 0.002 0.000 0.256 16 V C 0.878 176.947 176.094 -0.042 0.000 1.084 16 V CA 2.071 64.215 62.300 -0.261 0.000 1.103 16 V CB -0.237 31.390 31.823 -0.327 0.000 0.688 16 V HN 0.606 nan 8.190 nan 0.000 0.480 17 D N 0.626 121.138 120.400 0.187 0.000 2.342 17 D HA 0.118 4.759 4.640 0.002 0.000 0.221 17 D C 2.153 178.551 176.300 0.163 0.000 1.101 17 D CA 1.012 55.132 54.000 0.200 0.000 0.837 17 D CB 0.584 41.533 40.800 0.249 0.000 0.938 17 D HN 0.750 nan 8.370 nan 0.000 0.508 18 S N -0.571 115.228 115.700 0.164 0.000 2.489 18 S HA 0.111 4.582 4.470 0.002 0.000 0.228 18 S C 1.818 176.482 174.600 0.106 0.000 0.995 18 S CA 0.642 58.917 58.200 0.124 0.000 0.934 18 S CB 0.007 63.282 63.200 0.124 0.000 0.771 18 S HN 0.238 nan 8.310 nan 0.000 0.522 19 G N 2.594 111.460 108.800 0.110 0.000 2.147 19 G HA2 -0.356 3.605 3.960 0.002 0.000 0.244 19 G HA3 -0.356 3.605 3.960 0.002 0.000 0.244 19 G C 0.681 175.656 174.900 0.124 0.000 1.005 19 G CA 0.566 45.745 45.100 0.131 0.000 0.713 19 G HN 0.777 nan 8.290 nan 0.000 0.515 20 K N -0.381 120.084 120.400 0.108 0.000 2.211 20 K HA 0.082 4.403 4.320 0.002 0.000 0.203 20 K C 2.202 178.867 176.600 0.108 0.000 1.050 20 K CA 1.669 58.017 56.287 0.102 0.000 0.945 20 K CB -0.250 32.309 32.500 0.098 0.000 0.732 20 K HN 0.243 nan 8.250 nan 0.000 0.451 21 S N 1.017 116.785 115.700 0.113 0.000 2.383 21 S HA -0.079 4.392 4.470 0.002 0.000 0.227 21 S C 1.874 176.541 174.600 0.111 0.000 1.026 21 S CA 1.616 59.890 58.200 0.123 0.000 0.981 21 S CB -0.303 62.968 63.200 0.119 0.000 0.818 21 S HN 0.445 nan 8.310 nan 0.000 0.472 22 T N 2.074 116.704 114.554 0.127 0.000 2.746 22 T HA -0.085 4.266 4.350 0.002 0.000 0.267 22 T C 2.065 176.830 174.700 0.108 0.000 1.039 22 T CA 1.684 63.857 62.100 0.121 0.000 1.142 22 T CB -0.651 68.340 68.868 0.206 0.000 0.866 22 T HN 0.417 nan 8.240 nan 0.000 0.444 23 T N 1.851 116.465 114.554 0.101 0.000 2.652 23 T HA -0.124 4.227 4.350 0.002 0.000 0.267 23 T C 2.297 177.023 174.700 0.044 0.000 1.039 23 T CA 1.773 63.908 62.100 0.059 0.000 1.153 23 T CB -0.756 68.145 68.868 0.054 0.000 0.863 23 T HN 0.394 nan 8.240 nan 0.000 0.428 24 T N 1.121 115.712 114.554 0.061 0.000 2.746 24 T HA -0.027 4.324 4.350 0.002 0.000 0.267 24 T C 2.263 176.965 174.700 0.003 0.000 1.039 24 T CA 1.262 63.392 62.100 0.051 0.000 1.142 24 T CB -0.872 68.082 68.868 0.143 0.000 0.866 24 T HN 0.517 nan 8.240 nan 0.000 0.444 25 G N 0.933 109.742 108.800 0.016 0.000 2.442 25 G HA2 -0.307 3.654 3.960 0.002 0.000 0.219 25 G HA3 -0.307 3.654 3.960 0.002 0.000 0.219 25 G C 1.419 176.309 174.900 -0.016 0.000 1.141 25 G CA 0.818 45.881 45.100 -0.061 0.000 0.763 25 G HN 0.528 nan 8.290 nan 0.000 0.554 26 H N 0.780 119.808 119.070 -0.070 0.000 2.353 26 H HA 0.066 4.623 4.556 0.002 0.000 0.300 26 H C 2.603 177.815 175.328 -0.195 0.000 1.090 26 H CA 1.261 57.251 56.048 -0.097 0.000 1.327 26 H CB -0.166 29.546 29.762 -0.082 0.000 1.383 26 H HN 0.301 nan 8.280 nan 0.000 0.508 27 L N 0.126 121.305 121.223 -0.073 0.000 2.046 27 L HA -0.189 4.152 4.340 0.002 0.000 0.208 27 L C 2.844 179.469 176.870 -0.409 0.000 1.077 27 L CA 1.156 55.772 54.840 -0.373 0.000 0.747 27 L CB -0.370 41.217 42.059 -0.786 0.000 0.896 27 L HN 0.214 nan 8.230 nan 0.000 0.432 28 I N -1.662 118.748 120.570 -0.267 0.000 2.315 28 I HA -0.312 3.859 4.170 0.002 0.000 0.248 28 I C 2.568 178.648 176.117 -0.061 0.000 1.117 28 I CA 1.013 62.251 61.300 -0.104 0.000 1.404 28 I CB -0.414 37.503 38.000 -0.138 0.000 1.071 28 I HN 0.226 nan 8.210 nan 0.000 0.419 29 Y N 2.382 122.518 120.300 -0.274 0.000 2.114 29 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 29 Y C 2.258 177.971 175.900 -0.312 0.000 1.143 29 Y CA 1.550 59.473 58.100 -0.296 0.000 1.135 29 Y CB -0.233 38.007 38.460 -0.368 0.000 0.980 29 Y HN 0.022 nan 8.280 nan 0.000 0.499 30 K N -1.260 118.954 120.400 -0.310 0.000 2.361 30 K HA 0.096 4.417 4.320 0.002 0.000 0.196 30 K C 1.542 178.053 176.600 -0.149 0.000 1.039 30 K CA 0.867 56.926 56.287 -0.380 0.000 1.001 30 K CB -0.490 31.652 32.500 -0.597 0.000 0.795 30 K HN 0.351 nan 8.250 nan 0.000 0.495 31 C N -0.420 118.840 119.300 -0.068 0.000 3.491 31 C HA 0.428 4.889 4.460 0.002 0.000 0.298 31 C C 1.143 176.217 174.990 0.140 0.000 1.424 31 C CA -0.602 58.448 59.018 0.053 0.000 1.772 31 C CB 0.138 27.949 27.740 0.119 0.000 2.447 31 C HN 0.381 nan 8.230 nan 0.000 0.670 32 G N -0.372 108.491 108.800 0.105 0.000 3.176 32 G HA2 0.590 4.551 3.960 0.002 0.000 0.272 32 G HA3 0.590 4.551 3.960 0.002 0.000 0.272 32 G C -0.698 174.234 174.900 0.053 0.000 1.349 32 G CA 0.060 45.230 45.100 0.116 0.000 0.953 32 G HN 0.323 nan 8.290 nan 0.000 0.559 33 G N 0.125 108.949 108.800 0.041 0.000 4.184 33 G HA2 0.458 4.419 3.960 0.002 0.000 0.282 33 G HA3 0.458 4.419 3.960 0.002 0.000 0.282 33 G C -0.713 174.182 174.900 -0.008 0.000 1.223 33 G CA -0.180 44.928 45.100 0.014 0.000 0.773 33 G HN 0.351 nan 8.290 nan 0.000 0.519 34 I N 0.787 121.318 120.570 -0.065 0.000 2.378 34 I HA 0.363 4.534 4.170 0.002 0.000 0.291 34 I C -0.001 176.030 176.117 -0.143 0.000 0.992 34 I CA -0.605 60.633 61.300 -0.104 0.000 1.154 34 I CB 1.439 39.291 38.000 -0.246 0.000 1.315 34 I HN 0.245 nan 8.210 nan 0.000 0.448 35 D N 4.339 124.692 120.400 -0.079 0.000 2.708 35 D HA -0.168 4.473 4.640 0.002 0.000 0.236 35 D C 1.275 177.512 176.300 -0.104 0.000 1.146 35 D CA 0.562 54.514 54.000 -0.079 0.000 0.662 35 D CB -0.124 40.616 40.800 -0.099 0.000 1.059 35 D HN 0.493 nan 8.370 nan 0.000 0.428 36 K N -0.072 120.280 120.400 -0.081 0.000 2.211 36 K HA -0.054 4.267 4.320 0.002 0.000 0.203 36 K C 1.990 178.545 176.600 -0.075 0.000 1.050 36 K CA 0.490 56.728 56.287 -0.081 0.000 0.945 36 K CB 0.143 32.619 32.500 -0.039 0.000 0.732 36 K HN 0.245 nan 8.250 nan 0.000 0.451 37 R N 0.013 120.474 120.500 -0.065 0.000 2.092 37 R HA -0.017 4.324 4.340 0.002 0.000 0.231 37 R C 2.157 178.385 176.300 -0.120 0.000 1.119 37 R CA 1.120 57.174 56.100 -0.076 0.000 0.970 37 R CB -1.091 29.173 30.300 -0.060 0.000 0.864 37 R HN 0.176 nan 8.270 nan 0.000 0.440 38 T N 2.131 116.614 114.554 -0.119 0.000 2.777 38 T HA -0.015 4.336 4.350 0.002 0.000 0.266 38 T C 1.942 176.563 174.700 -0.132 0.000 1.040 38 T CA 0.769 62.777 62.100 -0.153 0.000 1.141 38 T CB -0.057 68.783 68.868 -0.047 0.000 0.868 38 T HN 0.020 nan 8.240 nan 0.000 0.444 39 I N 1.568 122.066 120.570 -0.119 0.000 2.163 39 I HA -0.166 4.005 4.170 0.002 0.000 0.243 39 I C 2.418 178.478 176.117 -0.096 0.000 1.085 39 I CA 1.678 62.884 61.300 -0.156 0.000 1.347 39 I CB -0.974 36.831 38.000 -0.324 0.000 1.044 39 I HN 0.420 nan 8.210 nan 0.000 0.408 40 E N 0.500 120.642 120.200 -0.097 0.000 2.110 40 E HA -0.252 4.099 4.350 0.002 0.000 0.193 40 E C 2.188 178.716 176.600 -0.120 0.000 0.988 40 E CA 1.111 57.467 56.400 -0.074 0.000 0.804 40 E CB -0.094 29.575 29.700 -0.053 0.000 0.745 40 E HN 0.391 nan 8.360 nan 0.000 0.458 41 K N 0.319 120.590 120.400 -0.216 0.000 2.057 41 K HA -0.151 4.170 4.320 0.002 0.000 0.207 41 K C 1.609 178.031 176.600 -0.296 0.000 1.049 41 K CA 1.255 57.351 56.287 -0.319 0.000 0.931 41 K CB -0.057 32.124 32.500 -0.533 0.000 0.714 41 K HN 0.020 nan 8.250 nan 0.000 0.440 42 F N 1.686 121.603 119.950 -0.055 0.000 2.367 42 F HA 0.029 4.557 4.527 0.002 0.000 0.298 42 F C 2.003 177.773 175.800 -0.050 0.000 1.094 42 F CA 0.798 58.805 58.000 0.011 0.000 1.409 42 F CB -0.209 38.777 39.000 -0.023 0.000 1.064 42 F HN 0.128 nan 8.300 nan 0.000 0.528 43 E N 0.280 120.421 120.200 -0.099 0.000 2.110 43 E HA -0.233 4.118 4.350 0.002 0.000 0.193 43 E C 2.169 178.579 176.600 -0.316 0.000 0.988 43 E CA 1.110 57.180 56.400 -0.549 0.000 0.804 43 E CB -0.136 29.323 29.700 -0.402 0.000 0.745 43 E HN 0.334 nan 8.360 nan 0.000 0.458 44 K N 1.248 121.579 120.400 -0.115 0.000 2.062 44 K HA -0.183 4.138 4.320 0.002 0.000 0.205 44 K C 2.107 178.698 176.600 -0.014 0.000 1.051 44 K CA 1.171 57.431 56.287 -0.044 0.000 0.941 44 K CB 0.056 32.536 32.500 -0.033 0.000 0.719 44 K HN -0.002 nan 8.250 nan 0.000 0.440 45 E N 0.099 120.322 120.200 0.037 0.000 2.160 45 E HA -0.182 4.169 4.350 0.002 0.000 0.195 45 E C 1.566 178.209 176.600 0.071 0.000 0.991 45 E CA 0.940 57.410 56.400 0.118 0.000 0.810 45 E CB -0.098 29.775 29.700 0.287 0.000 0.742 45 E HN 0.440 nan 8.360 nan 0.000 0.466 46 A N 0.859 123.654 122.820 -0.043 0.000 2.178 46 A HA -0.058 4.263 4.320 0.002 0.000 0.218 46 A C 2.266 179.722 177.584 -0.214 0.000 1.157 46 A CA 1.296 53.104 52.037 -0.381 0.000 0.689 46 A CB -0.543 18.149 19.000 -0.514 0.000 0.787 46 A HN 0.401 nan 8.150 nan 0.000 0.465 47 A N 1.127 123.904 122.820 -0.073 0.000 1.986 47 A HA -0.235 4.086 4.320 0.002 0.000 0.220 47 A C 1.940 179.495 177.584 -0.049 0.000 1.171 47 A CA 1.705 53.723 52.037 -0.032 0.000 0.640 47 A CB -0.606 18.395 19.000 0.001 0.000 0.811 47 A HN 0.837 nan 8.150 nan 0.000 0.451 48 E N 0.287 120.460 120.200 -0.045 0.000 2.265 48 E HA -0.160 4.191 4.350 0.002 0.000 0.196 48 E C 1.623 178.194 176.600 -0.048 0.000 0.996 48 E CA 1.208 57.595 56.400 -0.022 0.000 0.832 48 E CB -0.513 29.203 29.700 0.026 0.000 0.756 48 E HN 0.656 nan 8.360 nan 0.000 0.491 49 L N 0.107 121.253 121.223 -0.127 0.000 2.291 49 L HA 0.127 4.468 4.340 0.002 0.000 0.214 49 L C 1.655 178.475 176.870 -0.082 0.000 1.120 49 L CA 0.853 55.614 54.840 -0.132 0.000 0.799 49 L CB -0.148 41.739 42.059 -0.286 0.000 0.925 49 L HN 0.371 nan 8.230 nan 0.000 0.446 50 G N -1.005 107.752 108.800 -0.071 0.000 3.454 50 G HA2 0.141 4.102 3.960 0.002 0.000 0.162 50 G HA3 0.141 4.102 3.960 0.002 0.000 0.162 50 G C -0.065 174.816 174.900 -0.033 0.000 1.223 50 G CA -0.322 44.751 45.100 -0.045 0.000 1.394 50 G HN -0.131 nan 8.290 nan 0.000 0.709 51 K N 0.746 121.127 120.400 -0.032 0.000 2.469 51 K HA 0.439 4.760 4.320 0.002 0.000 0.204 51 K C 0.979 177.572 176.600 -0.012 0.000 1.047 51 K CA 0.596 56.871 56.287 -0.020 0.000 1.072 51 K CB 1.933 34.422 32.500 -0.019 0.000 0.863 51 K HN 1.079 nan 8.250 nan 0.000 0.530 52 G N 0.445 109.240 108.800 -0.009 0.000 3.006 52 G HA2 -0.182 3.779 3.960 0.002 0.000 0.195 52 G HA3 -0.182 3.779 3.960 0.002 0.000 0.195 52 G C 0.118 175.052 174.900 0.057 0.000 1.034 52 G CA -0.490 44.628 45.100 0.029 0.000 0.807 52 G HN 0.154 nan 8.290 nan 0.000 0.469 53 S N 0.934 116.619 115.700 -0.024 0.000 2.579 53 S HA 0.658 5.129 4.470 0.002 0.000 0.275 53 S C -0.326 174.252 174.600 -0.036 0.000 1.345 53 S CA 0.782 58.920 58.200 -0.103 0.000 1.031 53 S CB 0.390 63.508 63.200 -0.137 0.000 0.892 53 S HN 1.246 nan 8.310 nan 0.000 0.529 54 F N -1.188 118.658 119.950 -0.174 0.000 2.654 54 F HA 0.633 5.161 4.527 0.002 0.000 0.308 54 F C -1.037 174.642 175.800 -0.203 0.000 1.108 54 F CA -1.368 56.508 58.000 -0.206 0.000 0.957 54 F CB 0.973 39.878 39.000 -0.158 0.000 1.309 54 F HN 0.098 nan 8.300 nan 0.000 0.446 55 K N 1.898 122.343 120.400 0.075 0.000 2.143 55 K HA 0.214 4.535 4.320 0.002 0.000 0.272 55 K C 0.123 176.841 176.600 0.196 0.000 1.001 55 K CA -0.590 55.680 56.287 -0.029 0.000 0.915 55 K CB 1.095 33.617 32.500 0.036 0.000 1.047 55 K HN 0.792 nan 8.250 nan 0.000 0.458 56 Y N 0.874 121.247 120.300 0.121 0.000 2.256 56 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 56 Y C 2.201 178.160 175.900 0.098 0.000 1.155 56 Y CA 1.425 59.627 58.100 0.169 0.000 1.203 56 Y CB -0.854 37.481 38.460 -0.209 0.000 0.980 56 Y HN 0.756 nan 8.280 nan 0.000 0.530 57 A N -0.990 121.795 122.820 -0.058 0.000 1.972 57 A HA -0.226 4.095 4.320 0.002 0.000 0.219 57 A C 2.100 179.501 177.584 -0.304 0.000 1.169 57 A CA 1.366 53.082 52.037 -0.535 0.000 0.635 57 A CB -1.319 16.608 19.000 -1.789 0.000 0.810 57 A HN 0.689 nan 8.150 nan 0.000 0.446 58 W N 0.382 121.571 121.300 -0.185 0.000 2.381 58 W HA -0.154 4.507 4.660 0.002 0.000 0.301 58 W C 1.972 178.448 176.519 -0.072 0.000 1.205 58 W CA 2.105 59.423 57.345 -0.045 0.000 1.285 58 W CB -0.165 29.328 29.460 0.054 0.000 1.133 58 W HN 0.100 nan 8.180 nan 0.000 0.521 59 V N 1.176 121.280 119.914 0.317 0.000 2.343 59 V HA -0.330 3.791 4.120 0.002 0.000 0.247 59 V C 2.276 178.275 176.094 -0.159 0.000 1.051 59 V CA 1.963 64.323 62.300 0.100 0.000 1.036 59 V CB -1.026 30.972 31.823 0.291 0.000 0.654 59 V HN 0.231 nan 8.190 nan 0.000 0.451 60 L N 0.152 121.328 121.223 -0.078 0.000 2.083 60 L HA -0.230 4.111 4.340 0.002 0.000 0.209 60 L C 2.359 179.098 176.870 -0.217 0.000 1.083 60 L CA 2.163 56.913 54.840 -0.150 0.000 0.752 60 L CB -0.683 41.330 42.059 -0.077 0.000 0.899 60 L HN 0.443 nan 8.230 nan 0.000 0.433 61 D N -0.130 120.113 120.400 -0.261 0.000 2.117 61 D HA -0.199 4.442 4.640 0.002 0.000 0.197 61 D C 2.128 178.163 176.300 -0.441 0.000 0.987 61 D CA 1.161 54.994 54.000 -0.278 0.000 0.829 61 D CB 0.230 40.882 40.800 -0.247 0.000 0.961 61 D HN -0.033 nan 8.370 nan 0.000 0.460 62 K N 0.012 119.969 120.400 -0.738 0.000 2.155 62 K HA -0.051 4.270 4.320 0.002 0.000 0.203 62 K C 2.056 178.176 176.600 -0.800 0.000 1.052 62 K CA 0.347 55.975 56.287 -1.097 0.000 0.948 62 K CB -0.763 30.524 32.500 -2.022 0.000 0.728 62 K HN 0.276 nan 8.250 nan 0.000 0.448 63 L N 1.921 122.861 121.223 -0.471 0.000 2.056 63 L HA -0.102 4.239 4.340 0.002 0.000 0.207 63 L C 2.282 179.082 176.870 -0.116 0.000 1.078 63 L CA 1.861 56.606 54.840 -0.159 0.000 0.749 63 L CB -0.454 41.509 42.059 -0.161 0.000 0.901 63 L HN 0.092 nan 8.230 nan 0.000 0.433 64 K N -0.447 119.865 120.400 -0.146 0.000 2.026 64 K HA -0.155 4.166 4.320 0.002 0.000 0.208 64 K C 1.989 178.553 176.600 -0.061 0.000 1.048 64 K CA 1.427 57.673 56.287 -0.069 0.000 0.929 64 K CB -0.299 32.167 32.500 -0.057 0.000 0.713 64 K HN 0.430 nan 8.250 nan 0.000 0.439 65 A N 0.923 123.667 122.820 -0.125 0.000 1.933 65 A HA -0.192 4.129 4.320 0.002 0.000 0.218 65 A C 1.959 179.523 177.584 -0.033 0.000 1.175 65 A CA 1.866 53.849 52.037 -0.089 0.000 0.628 65 A CB -0.521 18.390 19.000 -0.148 0.000 0.814 65 A HN 0.543 nan 8.150 nan 0.000 0.444 66 E N -0.053 120.141 120.200 -0.011 0.000 2.106 66 E HA -0.137 4.214 4.350 0.002 0.000 0.192 66 E C 2.190 178.821 176.600 0.053 0.000 0.984 66 E CA 1.221 57.665 56.400 0.075 0.000 0.806 66 E CB -0.141 29.680 29.700 0.201 0.000 0.750 66 E HN 0.588 nan 8.360 nan 0.000 0.458 67 R N 0.220 120.746 120.500 0.043 0.000 2.081 67 R HA -0.118 4.223 4.340 0.002 0.000 0.235 67 R C 2.325 178.652 176.300 0.046 0.000 1.131 67 R CA 1.604 57.738 56.100 0.057 0.000 0.960 67 R CB -0.238 30.111 30.300 0.081 0.000 0.856 67 R HN 0.296 nan 8.270 nan 0.000 0.436 68 E N 0.227 120.446 120.200 0.031 0.000 2.160 68 E HA -0.198 4.153 4.350 0.002 0.000 0.195 68 E C 1.951 178.565 176.600 0.024 0.000 0.991 68 E CA 0.982 57.397 56.400 0.025 0.000 0.810 68 E CB -0.019 29.688 29.700 0.012 0.000 0.742 68 E HN 0.280 nan 8.360 nan 0.000 0.466 69 R N -0.670 119.845 120.500 0.025 0.000 2.235 69 R HA -0.024 4.317 4.340 0.002 0.000 0.213 69 R C 1.298 177.614 176.300 0.026 0.000 1.059 69 R CA 0.610 56.725 56.100 0.025 0.000 0.997 69 R CB 0.151 30.469 30.300 0.029 0.000 0.884 69 R HN 0.268 nan 8.270 nan 0.000 0.462 70 G N 1.491 110.309 108.800 0.030 0.000 2.136 70 G HA2 -0.234 3.727 3.960 0.002 0.000 0.242 70 G HA3 -0.234 3.727 3.960 0.002 0.000 0.242 70 G C 0.545 175.462 174.900 0.028 0.000 0.989 70 G CA 0.390 45.507 45.100 0.029 0.000 0.682 70 G HN 0.509 nan 8.290 nan 0.000 0.522 71 I N -1.287 119.302 120.570 0.031 0.000 4.025 71 I HA 0.344 4.515 4.170 0.002 0.000 0.336 71 I C 0.966 177.097 176.117 0.024 0.000 1.390 71 I CA 0.341 61.656 61.300 0.024 0.000 1.099 71 I CB 0.028 38.040 38.000 0.020 0.000 1.049 71 I HN 0.163 nan 8.210 nan 0.000 0.394 72 T N -1.093 113.482 114.554 0.035 0.000 2.828 72 T HA 0.349 4.700 4.350 0.002 0.000 0.290 72 T C 1.129 175.850 174.700 0.035 0.000 1.019 72 T CA -0.503 61.617 62.100 0.034 0.000 1.031 72 T CB 2.030 70.927 68.868 0.049 0.000 1.001 72 T HN 0.064 nan 8.240 nan 0.000 0.531 73 I N -0.244 120.344 120.570 0.031 0.000 2.927 73 I HA 0.155 4.326 4.170 0.002 0.000 0.268 73 I C 0.588 176.737 176.117 0.053 0.000 1.153 73 I CA 0.293 61.614 61.300 0.034 0.000 1.459 73 I CB -0.980 37.032 38.000 0.021 0.000 1.149 73 I HN 0.617 nan 8.210 nan 0.000 0.443 74 D N 1.951 122.392 120.400 0.069 0.000 2.362 74 D HA 0.257 4.898 4.640 0.002 0.000 0.242 74 D C 0.695 177.077 176.300 0.136 0.000 1.132 74 D CA -0.147 53.913 54.000 0.101 0.000 0.907 74 D CB 1.230 42.097 40.800 0.111 0.000 1.195 74 D HN 0.128 nan 8.370 nan 0.000 0.429 75 I N -1.806 118.837 120.570 0.122 0.000 3.378 75 I HA 0.291 4.462 4.170 0.002 0.000 0.284 75 I C 0.974 177.175 176.117 0.140 0.000 1.157 75 I CA -0.622 60.736 61.300 0.096 0.000 1.193 75 I CB 0.539 38.565 38.000 0.044 0.000 1.461 75 I HN 0.244 nan 8.210 nan 0.000 0.674 76 A N 2.267 125.072 122.820 -0.026 0.000 2.302 76 A HA 0.276 4.597 4.320 0.002 0.000 0.219 76 A C 0.592 177.882 177.584 -0.490 0.000 1.243 76 A CA -0.066 51.781 52.037 -0.318 0.000 0.856 76 A CB -0.767 18.016 19.000 -0.362 0.000 0.893 76 A HN 0.584 nan 8.150 nan 0.000 0.491 77 L N 0.943 122.092 121.223 -0.123 0.000 2.295 77 L HA 0.477 4.818 4.340 0.002 0.000 0.288 77 L C -1.213 175.796 176.870 0.232 0.000 1.079 77 L CA -0.512 54.313 54.840 -0.024 0.000 0.830 77 L CB -0.136 41.938 42.059 0.024 0.000 1.200 77 L HN 0.298 nan 8.230 nan 0.000 0.438 78 W N 5.670 126.995 121.300 0.043 0.000 2.520 78 W HA 0.600 5.261 4.660 0.002 0.000 0.323 78 W C -0.284 176.281 176.519 0.076 0.000 1.062 78 W CA -1.094 56.290 57.345 0.066 0.000 1.215 78 W CB 1.224 30.732 29.460 0.079 0.000 1.340 78 W HN 0.427 nan 8.180 nan 0.000 0.516 79 K N 2.574 123.154 120.400 0.299 0.000 2.482 79 K HA 0.731 5.052 4.320 0.002 0.000 0.257 79 K C -1.143 175.587 176.600 0.217 0.000 0.969 79 K CA -0.869 55.511 56.287 0.155 0.000 0.842 79 K CB 2.966 35.513 32.500 0.077 0.000 1.359 79 K HN 0.298 nan 8.250 nan 0.000 0.441 80 F N -1.715 118.271 119.950 0.060 0.000 2.711 80 F HA 0.530 5.058 4.527 0.002 0.000 0.313 80 F C -1.162 174.659 175.800 0.035 0.000 1.141 80 F CA -1.061 56.962 58.000 0.038 0.000 0.941 80 F CB 1.356 40.378 39.000 0.037 0.000 1.349 80 F HN 0.317 nan 8.300 nan 0.000 0.464 81 E N 0.724 121.069 120.200 0.242 0.000 2.221 81 E HA 0.570 4.921 4.350 0.002 0.000 0.268 81 E C -0.907 175.837 176.600 0.241 0.000 0.933 81 E CA -0.973 55.499 56.400 0.120 0.000 0.809 81 E CB 2.472 32.220 29.700 0.080 0.000 1.190 81 E HN 0.816 nan 8.360 nan 0.000 0.406 82 T N -1.786 112.862 114.554 0.157 0.000 2.910 82 T HA 0.340 4.691 4.350 0.002 0.000 0.287 82 T C -2.237 172.507 174.700 0.074 0.000 1.050 82 T CA -2.040 60.162 62.100 0.171 0.000 1.011 82 T CB 1.538 70.540 68.868 0.223 0.000 1.195 82 T HN 0.008 nan 8.240 nan 0.000 0.540 83 P HA -0.041 nan 4.420 nan 0.000 0.216 83 P C 1.159 178.417 177.300 -0.071 0.000 1.153 83 P CA 1.386 64.484 63.100 -0.002 0.000 0.858 83 P CB 0.106 31.810 31.700 0.008 0.000 0.789 84 K N -3.340 116.956 120.400 -0.173 0.000 2.242 84 K HA 0.059 4.380 4.320 0.002 0.000 0.200 84 K C 0.148 176.497 176.600 -0.418 0.000 1.050 84 K CA 0.597 56.650 56.287 -0.390 0.000 0.981 84 K CB 0.166 32.188 32.500 -0.796 0.000 0.795 84 K HN 0.159 nan 8.250 nan 0.000 0.477 85 Y N 0.429 120.707 120.300 -0.036 0.000 2.570 85 Y HA 0.290 4.840 4.550 0.001 0.000 0.345 85 Y C -0.438 175.361 175.900 -0.168 0.000 1.014 85 Y CA -1.464 56.578 58.100 -0.096 0.000 1.063 85 Y CB 1.454 39.859 38.460 -0.092 0.000 1.272 85 Y HN -0.184 nan 8.280 nan 0.000 0.477 86 Q N 1.731 121.480 119.800 -0.085 0.000 2.368 86 Q HA 0.604 4.945 4.340 0.002 0.000 0.256 86 Q C -1.776 174.047 176.000 -0.295 0.000 0.980 86 Q CA -0.523 55.113 55.803 -0.278 0.000 0.887 86 Q CB 0.881 29.274 28.738 -0.575 0.000 1.221 86 Q HN 0.580 nan 8.270 nan 0.000 0.458 87 V N 3.978 123.653 119.914 -0.399 0.000 2.394 87 V HA 0.302 4.423 4.120 0.002 0.000 0.282 87 V C 0.031 175.912 176.094 -0.355 0.000 1.031 87 V CA -0.540 61.467 62.300 -0.489 0.000 0.881 87 V CB 1.629 32.872 31.823 -0.967 0.000 0.982 87 V HN 0.780 nan 8.190 nan 0.000 0.451 88 T N 4.957 119.419 114.554 -0.154 0.000 2.743 88 T HA 0.470 4.821 4.350 0.002 0.000 0.293 88 T C -0.385 174.318 174.700 0.005 0.000 0.945 88 T CA -0.038 62.046 62.100 -0.026 0.000 1.030 88 T CB 1.342 70.227 68.868 0.028 0.000 0.912 88 T HN 0.479 nan 8.240 nan 0.000 0.483 89 V N 5.617 125.596 119.914 0.108 0.000 2.680 89 V HA 0.679 4.800 4.120 0.002 0.000 0.309 89 V C -1.107 175.081 176.094 0.157 0.000 1.052 89 V CA -1.004 61.399 62.300 0.173 0.000 0.908 89 V CB 1.568 33.609 31.823 0.363 0.000 1.001 89 V HN 0.832 nan 8.190 nan 0.000 0.431 90 I N 4.843 125.474 120.570 0.100 0.000 2.418 90 I HA 0.366 4.537 4.170 0.002 0.000 0.287 90 I C -0.896 175.232 176.117 0.018 0.000 1.008 90 I CA -0.540 60.765 61.300 0.009 0.000 1.104 90 I CB 1.793 39.788 38.000 -0.007 0.000 1.264 90 I HN 0.559 nan 8.210 nan 0.000 0.438 91 D N 6.895 127.303 120.400 0.014 0.000 2.435 91 D HA 0.245 4.886 4.640 0.002 0.000 0.230 91 D C 0.328 176.541 176.300 -0.145 0.000 1.215 91 D CA -0.105 53.911 54.000 0.027 0.000 0.947 91 D CB 0.794 41.681 40.800 0.145 0.000 1.048 91 D HN 0.590 nan 8.370 nan 0.000 0.512 92 A N 5.142 127.855 122.820 -0.179 0.000 2.580 92 A HA 0.200 4.521 4.320 0.002 0.000 0.244 92 A C -2.016 175.326 177.584 -0.405 0.000 1.045 92 A CA -0.665 51.092 52.037 -0.468 0.000 0.761 92 A CB -0.260 18.581 19.000 -0.266 0.000 0.962 92 A HN 0.472 nan 8.150 nan 0.000 0.512 93 P HA 0.167 nan 4.420 nan 0.000 0.269 93 P C 1.143 178.431 177.300 -0.019 0.000 1.215 93 P CA 0.424 63.348 63.100 -0.293 0.000 0.780 93 P CB 0.689 32.197 31.700 -0.321 0.000 0.898 94 G N 0.338 109.174 108.800 0.061 0.000 2.813 94 G HA2 -0.103 3.858 3.960 0.002 0.000 0.209 94 G HA3 -0.103 3.858 3.960 0.002 0.000 0.209 94 G C 0.537 175.521 174.900 0.141 0.000 1.150 94 G CA 0.291 45.455 45.100 0.107 0.000 0.785 94 G HN 0.579 nan 8.290 nan 0.000 0.535 95 H N 1.133 120.251 119.070 0.080 0.000 3.034 95 H HA 0.088 4.645 4.556 0.002 0.000 0.324 95 H C 1.258 176.687 175.328 0.169 0.000 1.015 95 H CA 0.062 56.171 56.048 0.102 0.000 1.429 95 H CB 0.835 30.646 29.762 0.082 0.000 1.429 95 H HN 0.022 nan 8.280 nan 0.000 0.585 96 R N 3.059 123.615 120.500 0.093 0.000 2.189 96 R HA -0.086 4.255 4.340 0.002 0.000 0.223 96 R C 0.812 177.297 176.300 0.309 0.000 1.092 96 R CA 0.572 56.786 56.100 0.190 0.000 0.989 96 R CB 0.065 30.397 30.300 0.054 0.000 0.876 96 R HN 0.636 nan 8.270 nan 0.000 0.457 97 D N -0.118 120.610 120.400 0.546 0.000 2.363 97 D HA -0.089 4.552 4.640 0.002 0.000 0.220 97 D C 1.308 177.733 176.300 0.209 0.000 0.994 97 D CA 0.281 54.455 54.000 0.291 0.000 0.890 97 D CB -0.212 40.693 40.800 0.175 0.000 0.906 97 D HN 0.114 nan 8.370 nan 0.000 0.530 98 F N 1.392 121.427 119.950 0.143 0.000 2.325 98 F HA -0.116 4.411 4.527 0.002 0.000 0.299 98 F C 1.792 177.630 175.800 0.063 0.000 1.090 98 F CA 0.600 58.637 58.000 0.062 0.000 1.392 98 F CB 0.036 39.078 39.000 0.071 0.000 1.053 98 F HN -0.173 nan 8.300 nan 0.000 0.521 99 I N 0.884 121.451 120.570 -0.005 0.000 2.163 99 I HA -0.315 3.856 4.170 0.002 0.000 0.243 99 I C 2.462 178.466 176.117 -0.188 0.000 1.085 99 I CA 1.572 62.806 61.300 -0.111 0.000 1.347 99 I CB -1.541 36.493 38.000 0.056 0.000 1.044 99 I HN 0.210 nan 8.210 nan 0.000 0.408 100 K N 1.048 121.394 120.400 -0.090 0.000 2.097 100 K HA -0.235 4.086 4.320 0.002 0.000 0.206 100 K C 1.935 178.452 176.600 -0.138 0.000 1.049 100 K CA 1.847 58.089 56.287 -0.074 0.000 0.933 100 K CB -0.113 32.383 32.500 -0.006 0.000 0.717 100 K HN 0.191 nan 8.250 nan 0.000 0.442 101 N N 0.512 119.093 118.700 -0.198 0.000 2.244 101 N HA -0.149 4.592 4.740 0.002 0.000 0.183 101 N C 1.756 177.055 175.510 -0.352 0.000 1.016 101 N CA 1.141 54.069 53.050 -0.204 0.000 0.866 101 N CB -0.034 38.396 38.487 -0.094 0.000 0.980 101 N HN 0.227 nan 8.380 nan 0.000 0.430 102 M N -0.478 118.708 119.600 -0.689 0.000 2.229 102 M HA -0.038 4.443 4.480 0.002 0.000 0.264 102 M C 1.347 177.492 176.300 -0.258 0.000 1.063 102 M CA 1.281 56.225 55.300 -0.593 0.000 1.114 102 M CB 0.021 32.111 32.600 -0.850 0.000 1.387 102 M HN 0.213 nan 8.290 nan 0.000 0.420 103 I N -0.675 119.774 120.570 -0.202 0.000 2.400 103 I HA -0.170 4.001 4.170 0.002 0.000 0.248 103 I C 2.043 178.125 176.117 -0.058 0.000 1.109 103 I CA 1.634 62.868 61.300 -0.109 0.000 1.425 103 I CB -0.217 37.725 38.000 -0.096 0.000 1.094 103 I HN 0.410 nan 8.210 nan 0.000 0.425 104 T N -2.292 112.229 114.554 -0.054 0.000 3.044 104 T HA 0.292 4.643 4.350 0.002 0.000 0.260 104 T C 0.984 175.677 174.700 -0.012 0.000 1.019 104 T CA -0.071 62.022 62.100 -0.012 0.000 0.921 104 T CB -0.248 68.620 68.868 -0.000 0.000 1.053 104 T HN 0.196 nan 8.240 nan 0.000 0.533 105 G N 2.182 110.958 108.800 -0.041 0.000 2.667 105 G HA2 0.424 4.386 3.960 0.002 0.000 0.250 105 G HA3 0.424 4.386 3.960 0.002 0.000 0.250 105 G C 0.408 175.303 174.900 -0.007 0.000 1.212 105 G CA 0.061 45.146 45.100 -0.025 0.000 0.874 105 G HN 0.559 nan 8.290 nan 0.000 0.561 106 T N -2.419 112.135 114.554 -0.000 0.000 2.729 106 T HA 0.370 4.721 4.350 0.002 0.000 0.298 106 T C 0.965 175.667 174.700 0.003 0.000 1.013 106 T CA 0.895 62.997 62.100 0.003 0.000 0.957 106 T CB 0.611 69.480 68.868 0.002 0.000 1.130 106 T HN 2.277 nan 8.240 nan 0.000 0.526 107 S N -1.345 114.357 115.700 0.002 0.000 3.436 107 S HA -0.210 4.261 4.470 0.002 0.000 0.393 107 S C -0.289 174.317 174.600 0.010 0.000 0.914 107 S CA 0.717 58.921 58.200 0.006 0.000 1.317 107 S CB -2.201 61.006 63.200 0.012 0.000 0.920 107 S HN 1.102 nan 8.310 nan 0.000 0.564 108 Q N 1.339 121.143 119.800 0.007 0.000 2.373 108 Q HA 0.697 5.038 4.340 0.002 0.000 0.255 108 Q C 0.521 176.529 176.000 0.013 0.000 0.980 108 Q CA 0.573 56.384 55.803 0.013 0.000 0.882 108 Q CB 1.113 29.864 28.738 0.022 0.000 1.249 108 Q HN 1.129 nan 8.270 nan 0.000 0.438 109 A N 2.906 125.740 122.820 0.023 0.000 2.425 109 A HA 0.102 4.423 4.320 0.002 0.000 0.249 109 A C 0.022 177.612 177.584 0.010 0.000 1.084 109 A CA -0.233 51.816 52.037 0.019 0.000 0.781 109 A CB 0.290 19.314 19.000 0.039 0.000 1.019 109 A HN 0.951 nan 8.150 nan 0.000 0.490 110 D N -0.110 120.280 120.400 -0.017 0.000 2.213 110 D HA 0.050 4.691 4.640 0.002 0.000 0.205 110 D C 0.144 176.437 176.300 -0.012 0.000 0.961 110 D CA 1.075 55.057 54.000 -0.029 0.000 0.853 110 D CB 0.321 41.071 40.800 -0.084 0.000 0.967 110 D HN 0.453 nan 8.370 nan 0.000 0.496 111 C N 0.384 119.677 119.300 -0.011 0.000 2.880 111 C HA 0.694 5.155 4.460 0.002 0.000 0.320 111 C C -1.114 173.884 174.990 0.013 0.000 1.176 111 C CA -0.574 58.443 59.018 -0.001 0.000 1.390 111 C CB 1.105 28.824 27.740 -0.035 0.000 1.846 111 C HN 0.237 nan 8.230 nan 0.000 0.478 112 A N 4.919 127.746 122.820 0.011 0.000 2.312 112 A HA 0.853 5.174 4.320 0.002 0.000 0.326 112 A C -0.840 176.725 177.584 -0.032 0.000 1.172 112 A CA -0.462 51.583 52.037 0.013 0.000 0.821 112 A CB 0.508 19.528 19.000 0.034 0.000 1.166 112 A HN 0.835 nan 8.150 nan 0.000 0.493 113 I N 2.678 123.248 120.570 -0.000 0.000 2.382 113 I HA 0.226 4.397 4.170 0.002 0.000 0.286 113 I C -0.868 175.256 176.117 0.011 0.000 1.002 113 I CA -0.635 60.655 61.300 -0.017 0.000 1.135 113 I CB 1.602 39.611 38.000 0.015 0.000 1.288 113 I HN 0.552 nan 8.210 nan 0.000 0.448 114 L N 8.555 129.770 121.223 -0.014 0.000 2.260 114 L HA 0.481 4.822 4.340 0.002 0.000 0.289 114 L C -0.542 176.362 176.870 0.056 0.000 1.057 114 L CA -0.020 54.846 54.840 0.044 0.000 0.811 114 L CB 0.469 42.555 42.059 0.046 0.000 1.184 114 L HN 0.312 nan 8.230 nan 0.000 0.429 115 I N 6.596 127.215 120.570 0.081 0.000 2.331 115 I HA 0.329 4.500 4.170 0.002 0.000 0.292 115 I C -0.090 176.085 176.117 0.096 0.000 0.998 115 I CA -0.391 60.960 61.300 0.085 0.000 1.267 115 I CB 1.204 39.255 38.000 0.086 0.000 1.386 115 I HN 0.437 nan 8.210 nan 0.000 0.476 116 I N 4.881 125.517 120.570 0.110 0.000 2.433 116 I HA 0.415 4.586 4.170 0.002 0.000 0.292 116 I C 0.549 176.742 176.117 0.127 0.000 1.001 116 I CA -0.764 60.614 61.300 0.129 0.000 1.119 116 I CB 1.704 39.829 38.000 0.208 0.000 1.289 116 I HN 0.556 nan 8.210 nan 0.000 0.438 117 A N 4.112 126.999 122.820 0.113 0.000 2.409 117 A HA 0.520 4.841 4.320 0.002 0.000 0.262 117 A C 1.230 178.881 177.584 0.113 0.000 1.113 117 A CA 0.163 52.253 52.037 0.088 0.000 0.790 117 A CB 0.366 19.401 19.000 0.059 0.000 1.046 117 A HN 0.973 nan 8.150 nan 0.000 0.496 118 G N 2.313 111.133 108.800 0.034 0.000 2.511 118 G HA2 0.291 4.252 3.960 0.002 0.000 0.217 118 G HA3 0.291 4.252 3.960 0.002 0.000 0.217 118 G C 0.865 175.747 174.900 -0.031 0.000 1.133 118 G CA 0.605 45.691 45.100 -0.023 0.000 0.792 118 G HN 1.155 nan 8.290 nan 0.000 0.539 119 G N -0.111 108.685 108.800 -0.007 0.000 2.484 119 G HA2 0.264 4.225 3.960 0.002 0.000 0.235 119 G HA3 0.264 4.225 3.960 0.002 0.000 0.235 119 G C 1.118 176.031 174.900 0.021 0.000 1.282 119 G CA -0.036 45.059 45.100 -0.010 0.000 0.857 119 G HN 0.042 nan 8.290 nan 0.000 0.571 120 V N 3.001 122.915 119.914 0.001 0.000 2.255 120 V HA -0.153 3.968 4.120 0.002 0.000 0.247 120 V C 3.012 179.131 176.094 0.041 0.000 1.051 120 V CA 2.596 64.909 62.300 0.023 0.000 1.018 120 V CB -1.102 30.719 31.823 -0.003 0.000 0.641 120 V HN 0.846 nan 8.190 nan 0.000 0.445 121 G N -0.909 107.895 108.800 0.007 0.000 2.402 121 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 121 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 121 G C 1.468 176.337 174.900 -0.053 0.000 1.162 121 G CA 0.680 45.769 45.100 -0.017 0.000 0.777 121 G HN 0.567 nan 8.290 nan 0.000 0.539 122 E N -0.418 119.759 120.200 -0.038 0.000 2.110 122 E HA -0.097 4.254 4.350 0.002 0.000 0.193 122 E C 2.028 178.538 176.600 -0.151 0.000 0.988 122 E CA 0.665 57.008 56.400 -0.095 0.000 0.804 122 E CB -0.205 29.479 29.700 -0.027 0.000 0.745 122 E HN 0.469 nan 8.360 nan 0.000 0.458 123 F N 2.264 122.117 119.950 -0.162 0.000 2.075 123 F HA -0.208 4.320 4.527 0.002 0.000 0.297 123 F C 2.305 177.976 175.800 -0.215 0.000 1.113 123 F CA 1.805 59.701 58.000 -0.174 0.000 1.218 123 F CB -0.087 38.836 39.000 -0.129 0.000 0.984 123 F HN -0.129 nan 8.300 nan 0.000 0.472 124 E N 0.603 120.636 120.200 -0.277 0.000 2.077 124 E HA -0.150 4.201 4.350 0.002 0.000 0.193 124 E C 2.187 178.548 176.600 -0.398 0.000 0.989 124 E CA 1.448 57.636 56.400 -0.352 0.000 0.800 124 E CB -0.615 29.023 29.700 -0.103 0.000 0.746 124 E HN 0.434 nan 8.360 nan 0.000 0.452 125 A N -0.019 122.582 122.820 -0.365 0.000 1.933 125 A HA -0.076 4.245 4.320 0.002 0.000 0.218 125 A C 2.410 179.679 177.584 -0.525 0.000 1.175 125 A CA 1.727 53.530 52.037 -0.390 0.000 0.628 125 A CB -1.178 17.561 19.000 -0.434 0.000 0.814 125 A HN 0.398 nan 8.150 nan 0.000 0.444 126 G N 0.266 108.648 108.800 -0.697 0.000 2.484 126 G HA2 0.024 3.985 3.960 0.002 0.000 0.218 126 G HA3 0.024 3.985 3.960 0.002 0.000 0.218 126 G C 1.211 175.794 174.900 -0.529 0.000 1.130 126 G CA 0.972 45.742 45.100 -0.550 0.000 0.784 126 G HN 0.862 nan 8.290 nan 0.000 0.543 127 I N -1.075 119.072 120.570 -0.706 0.000 3.891 127 I HA 0.378 4.549 4.170 0.002 0.000 0.331 127 I C 0.829 176.794 176.117 -0.253 0.000 1.406 127 I CA -0.602 60.209 61.300 -0.815 0.000 1.139 127 I CB 0.245 37.618 38.000 -1.044 0.000 1.056 127 I HN -0.030 nan 8.210 nan 0.000 0.399 128 S N 2.483 118.090 115.700 -0.156 0.000 2.558 128 S HA -0.008 4.463 4.470 0.002 0.000 0.288 128 S C 1.523 176.171 174.600 0.081 0.000 1.318 128 S CA 0.144 58.326 58.200 -0.030 0.000 1.056 128 S CB 0.790 63.973 63.200 -0.028 0.000 0.853 128 S HN 0.707 nan 8.310 nan 0.000 0.505 129 K N 2.541 122.989 120.400 0.079 0.000 2.211 129 K HA -0.054 4.267 4.320 0.002 0.000 0.203 129 K C 0.328 176.969 176.600 0.069 0.000 1.050 129 K CA 1.579 57.922 56.287 0.093 0.000 0.945 129 K CB -0.113 32.421 32.500 0.056 0.000 0.732 129 K HN 0.509 nan 8.250 nan 0.000 0.451 130 D N 1.345 121.774 120.400 0.048 0.000 2.340 130 D HA 0.086 4.727 4.640 0.002 0.000 0.217 130 D C 0.499 176.823 176.300 0.039 0.000 1.081 130 D CA 0.239 54.262 54.000 0.038 0.000 0.842 130 D CB 0.416 41.231 40.800 0.024 0.000 0.934 130 D HN 0.400 nan 8.370 nan 0.000 0.511 131 G N 0.727 109.560 108.800 0.055 0.000 2.569 131 G HA2 0.022 3.983 3.960 0.002 0.000 0.249 131 G HA3 0.022 3.983 3.960 0.002 0.000 0.249 131 G C 0.892 175.806 174.900 0.024 0.000 1.216 131 G CA -0.226 44.904 45.100 0.050 0.000 0.845 131 G HN -0.071 nan 8.290 nan 0.000 0.568 132 Q N 0.042 119.824 119.800 -0.029 0.000 2.170 132 Q HA -0.107 4.234 4.340 0.002 0.000 0.203 132 Q C 2.508 178.389 176.000 -0.198 0.000 0.976 132 Q CA 2.458 58.169 55.803 -0.154 0.000 0.858 132 Q CB -0.453 28.164 28.738 -0.202 0.000 0.907 132 Q HN 0.608 nan 8.270 nan 0.000 0.433 133 T N -0.027 114.514 114.554 -0.021 0.000 2.708 133 T HA -0.157 4.194 4.350 0.002 0.000 0.266 133 T C 1.647 176.475 174.700 0.212 0.000 1.037 133 T CA 1.405 63.567 62.100 0.103 0.000 1.146 133 T CB -0.263 68.700 68.868 0.159 0.000 0.865 133 T HN 0.346 nan 8.240 nan 0.000 0.435 134 R N 0.886 121.549 120.500 0.272 0.000 2.096 134 R HA -0.121 4.220 4.340 0.002 0.000 0.235 134 R C 2.454 178.814 176.300 0.101 0.000 1.127 134 R CA 1.708 57.937 56.100 0.214 0.000 0.968 134 R CB -0.180 30.243 30.300 0.206 0.000 0.861 134 R HN 0.533 nan 8.270 nan 0.000 0.440 135 E N -0.548 119.696 120.200 0.073 0.000 2.077 135 E HA -0.232 4.119 4.350 0.002 0.000 0.193 135 E C 1.653 178.358 176.600 0.175 0.000 0.989 135 E CA 1.525 57.972 56.400 0.079 0.000 0.800 135 E CB -0.089 29.633 29.700 0.037 0.000 0.746 135 E HN 0.614 nan 8.360 nan 0.000 0.452 136 H N -0.766 118.384 119.070 0.134 0.000 2.353 136 H HA -0.083 4.474 4.556 0.002 0.000 0.300 136 H C 2.087 177.506 175.328 0.152 0.000 1.090 136 H CA 0.701 56.840 56.048 0.151 0.000 1.327 136 H CB 0.050 29.922 29.762 0.184 0.000 1.383 136 H HN 0.293 nan 8.280 nan 0.000 0.508 137 A N 0.988 123.977 122.820 0.282 0.000 1.930 137 A HA -0.137 4.184 4.320 0.002 0.000 0.217 137 A C 2.263 179.997 177.584 0.250 0.000 1.175 137 A CA 1.143 53.333 52.037 0.255 0.000 0.627 137 A CB -0.527 18.575 19.000 0.171 0.000 0.815 137 A HN 0.320 nan 8.150 nan 0.000 0.443 138 L N -0.306 121.006 121.223 0.147 0.000 2.046 138 L HA -0.075 4.266 4.340 0.002 0.000 0.208 138 L C 2.222 179.177 176.870 0.140 0.000 1.077 138 L CA 1.615 56.522 54.840 0.111 0.000 0.747 138 L CB -0.481 41.606 42.059 0.047 0.000 0.896 138 L HN 0.386 nan 8.230 nan 0.000 0.432 139 L N -0.644 120.659 121.223 0.132 0.000 2.027 139 L HA -0.158 4.183 4.340 0.002 0.000 0.206 139 L C 2.702 179.620 176.870 0.080 0.000 1.074 139 L CA 1.209 56.097 54.840 0.080 0.000 0.745 139 L CB -0.937 41.169 42.059 0.078 0.000 0.898 139 L HN 0.367 nan 8.230 nan 0.000 0.433 140 A N -0.242 122.668 122.820 0.149 0.000 1.908 140 A HA -0.289 4.032 4.320 0.002 0.000 0.218 140 A C 2.183 179.859 177.584 0.154 0.000 1.181 140 A CA 1.765 53.898 52.037 0.160 0.000 0.627 140 A CB -0.882 18.259 19.000 0.235 0.000 0.818 140 A HN 0.410 nan 8.150 nan 0.000 0.445 141 F N 1.309 121.275 119.950 0.027 0.000 2.102 141 F HA -0.135 4.394 4.527 0.002 0.000 0.298 141 F C 2.498 178.207 175.800 -0.153 0.000 1.105 141 F CA 2.251 60.145 58.000 -0.177 0.000 1.239 141 F CB -0.670 38.115 39.000 -0.358 0.000 0.991 141 F HN 0.208 nan 8.300 nan 0.000 0.474 142 T N 1.283 115.803 114.554 -0.058 0.000 2.788 142 T HA -0.162 4.189 4.350 0.002 0.000 0.268 142 T C 1.927 176.440 174.700 -0.311 0.000 1.044 142 T CA 1.636 63.624 62.100 -0.187 0.000 1.139 142 T CB -0.486 68.325 68.868 -0.096 0.000 0.867 142 T HN 0.235 nan 8.240 nan 0.000 0.454 143 L N 0.398 121.495 121.223 -0.209 0.000 2.599 143 L HA 0.256 4.597 4.340 0.002 0.000 0.230 143 L C 1.816 178.659 176.870 -0.045 0.000 1.141 143 L CA 0.313 55.052 54.840 -0.169 0.000 0.877 143 L CB -0.440 41.584 42.059 -0.058 0.000 1.009 143 L HN 0.497 nan 8.230 nan 0.000 0.447 144 G N -0.080 108.630 108.800 -0.149 0.000 2.132 144 G HA2 -0.235 3.726 3.960 0.002 0.000 0.234 144 G HA3 -0.235 3.726 3.960 0.002 0.000 0.234 144 G C 0.170 175.049 174.900 -0.035 0.000 0.989 144 G CA -0.114 44.937 45.100 -0.082 0.000 0.676 144 G HN 0.087 nan 8.290 nan 0.000 0.522 145 V N 1.849 121.760 119.914 -0.004 0.000 2.364 145 V HA 0.251 4.372 4.120 0.002 0.000 0.252 145 V C 1.654 177.839 176.094 0.152 0.000 1.075 145 V CA 0.001 62.352 62.300 0.086 0.000 1.033 145 V CB 0.857 32.762 31.823 0.136 0.000 1.116 145 V HN 0.325 nan 8.190 nan 0.000 0.488 146 R N 2.277 122.848 120.500 0.118 0.000 2.254 146 R HA 0.175 4.516 4.340 0.002 0.000 0.195 146 R C 0.595 177.062 176.300 0.279 0.000 0.957 146 R CA 0.257 56.465 56.100 0.180 0.000 1.024 146 R CB 0.366 30.706 30.300 0.067 0.000 0.952 146 R HN 0.669 nan 8.270 nan 0.000 0.484 147 Q N 0.766 120.673 119.800 0.178 0.000 2.241 147 Q HA 0.415 4.756 4.340 0.002 0.000 0.254 147 Q C -0.991 175.031 176.000 0.038 0.000 0.917 147 Q CA -0.494 55.371 55.803 0.103 0.000 0.919 147 Q CB 1.853 30.616 28.738 0.042 0.000 1.237 147 Q HN -0.126 nan 8.270 nan 0.000 0.434 148 L N 2.853 124.033 121.223 -0.071 0.000 2.455 148 L HA 0.584 4.925 4.340 0.002 0.000 0.264 148 L C -1.807 174.919 176.870 -0.240 0.000 0.968 148 L CA -0.345 54.355 54.840 -0.234 0.000 0.827 148 L CB 1.975 43.696 42.059 -0.563 0.000 1.317 148 L HN 0.612 nan 8.230 nan 0.000 0.407 149 I N 4.442 124.869 120.570 -0.238 0.000 2.509 149 I HA 0.570 4.741 4.170 0.002 0.000 0.293 149 I C -0.894 175.056 176.117 -0.278 0.000 1.020 149 I CA -0.998 60.132 61.300 -0.283 0.000 1.088 149 I CB 2.210 40.073 38.000 -0.227 0.000 1.267 149 I HN 0.256 nan 8.210 nan 0.000 0.430 150 V N 4.892 124.582 119.914 -0.374 0.000 2.459 150 V HA 0.694 4.815 4.120 0.002 0.000 0.295 150 V C 0.010 176.068 176.094 -0.061 0.000 1.029 150 V CA -0.491 61.666 62.300 -0.239 0.000 0.874 150 V CB 1.623 33.208 31.823 -0.397 0.000 0.985 150 V HN 0.812 nan 8.190 nan 0.000 0.438 151 A N 4.719 127.558 122.820 0.032 0.000 2.304 151 A HA 0.758 5.079 4.320 0.002 0.000 0.314 151 A C -0.703 176.968 177.584 0.145 0.000 1.187 151 A CA -0.496 51.597 52.037 0.094 0.000 0.810 151 A CB 1.378 20.410 19.000 0.054 0.000 1.183 151 A HN 0.642 nan 8.150 nan 0.000 0.487 152 V N 4.269 124.312 119.914 0.216 0.000 2.339 152 V HA 0.147 4.269 4.120 0.002 0.000 0.261 152 V C 0.374 176.515 176.094 0.079 0.000 1.058 152 V CA -0.495 61.922 62.300 0.195 0.000 0.897 152 V CB 0.193 32.214 31.823 0.329 0.000 1.052 152 V HN 0.912 nan 8.190 nan 0.000 0.480 153 N N 3.972 122.705 118.700 0.054 0.000 2.413 153 N HA 0.308 5.049 4.740 0.002 0.000 0.266 153 N C 0.430 175.916 175.510 -0.040 0.000 1.238 153 N CA -0.412 52.645 53.050 0.012 0.000 0.972 153 N CB 0.525 39.045 38.487 0.054 0.000 1.210 153 N HN 0.464 nan 8.380 nan 0.000 0.547 154 K N 0.373 120.743 120.400 -0.051 0.000 3.192 154 K HA -0.154 4.167 4.320 0.002 0.000 0.278 154 K C 0.574 177.045 176.600 -0.216 0.000 1.164 154 K CA 0.349 56.588 56.287 -0.080 0.000 0.816 154 K CB -1.790 30.684 32.500 -0.044 0.000 1.256 154 K HN 0.585 nan 8.250 nan 0.000 0.497 155 M N 0.243 119.583 119.600 -0.433 0.000 2.296 155 M HA -0.093 4.388 4.480 0.002 0.000 0.265 155 M C 1.294 177.076 176.300 -0.862 0.000 1.064 155 M CA 1.487 56.261 55.300 -0.876 0.000 1.109 155 M CB -0.459 31.043 32.600 -1.829 0.000 1.396 155 M HN 0.119 nan 8.290 nan 0.000 0.430 156 D N 0.314 120.457 120.400 -0.427 0.000 2.144 156 D HA -0.111 4.530 4.640 0.002 0.000 0.199 156 D C 1.987 178.257 176.300 -0.050 0.000 0.984 156 D CA 1.778 55.752 54.000 -0.044 0.000 0.834 156 D CB -0.190 40.690 40.800 0.133 0.000 0.955 156 D HN 0.430 nan 8.370 nan 0.000 0.465 157 S N 0.336 115.981 115.700 -0.092 0.000 2.474 157 S HA -0.095 4.376 4.470 0.002 0.000 0.235 157 S C 1.715 176.280 174.600 -0.058 0.000 0.997 157 S CA 0.862 59.026 58.200 -0.061 0.000 0.949 157 S CB -0.247 62.914 63.200 -0.065 0.000 0.766 157 S HN 0.178 nan 8.310 nan 0.000 0.517 158 V N -2.677 117.180 119.914 -0.094 0.000 3.085 158 V HA 0.502 4.623 4.120 0.002 0.000 0.345 158 V C 0.273 176.354 176.094 -0.023 0.000 1.397 158 V CA -0.740 61.520 62.300 -0.066 0.000 1.165 158 V CB -1.112 30.659 31.823 -0.087 0.000 1.153 158 V HN 0.366 nan 8.190 nan 0.000 0.495 159 K N -0.185 120.227 120.400 0.020 0.000 3.016 159 K HA -0.258 4.063 4.320 0.002 0.000 0.262 159 K C -0.216 176.564 176.600 0.300 0.000 1.043 159 K CA 1.131 57.510 56.287 0.153 0.000 0.761 159 K CB -1.888 30.683 32.500 0.117 0.000 1.230 159 K HN 0.760 nan 8.250 nan 0.000 0.485 160 W N 0.065 121.437 121.300 0.119 0.000 5.770 160 W HA -0.234 4.427 4.660 0.002 0.000 0.389 160 W C 0.332 177.057 176.519 0.343 0.000 1.469 160 W CA 1.177 58.654 57.345 0.220 0.000 0.975 160 W CB -1.453 28.104 29.460 0.161 0.000 2.622 160 W HN 0.330 nan 8.180 nan 0.000 1.500 161 D N 0.808 121.355 120.400 0.245 0.000 2.348 161 D HA 0.032 4.673 4.640 0.002 0.000 0.253 161 D C 1.282 177.494 176.300 -0.146 0.000 1.161 161 D CA 0.455 54.505 54.000 0.083 0.000 0.876 161 D CB 0.916 41.722 40.800 0.009 0.000 1.160 161 D HN 0.476 nan 8.370 nan 0.000 0.459 162 E N 2.430 122.269 120.200 -0.602 0.000 2.077 162 E HA -0.198 4.153 4.350 0.002 0.000 0.193 162 E C 1.603 177.890 176.600 -0.522 0.000 0.989 162 E CA 0.870 56.533 56.400 -1.230 0.000 0.800 162 E CB 0.105 28.945 29.700 -1.435 0.000 0.746 162 E HN 0.432 nan 8.360 nan 0.000 0.452 163 S N -0.023 115.485 115.700 -0.319 0.000 2.368 163 S HA -0.207 4.264 4.470 0.002 0.000 0.225 163 S C 2.045 176.541 174.600 -0.174 0.000 1.030 163 S CA 1.515 59.592 58.200 -0.204 0.000 0.999 163 S CB -0.269 62.843 63.200 -0.146 0.000 0.844 163 S HN 0.177 nan 8.310 nan 0.000 0.459 164 R N 0.408 120.820 120.500 -0.145 0.000 2.091 164 R HA -0.044 4.297 4.340 0.002 0.000 0.238 164 R C 1.918 178.142 176.300 -0.127 0.000 1.136 164 R CA 2.039 58.059 56.100 -0.133 0.000 0.959 164 R CB -1.339 28.903 30.300 -0.097 0.000 0.856 164 R HN 0.543 nan 8.270 nan 0.000 0.437 165 F N 1.152 120.971 119.950 -0.217 0.000 2.134 165 F HA -0.161 4.367 4.527 0.002 0.000 0.299 165 F C 1.986 177.684 175.800 -0.170 0.000 1.097 165 F CA 1.857 59.768 58.000 -0.147 0.000 1.264 165 F CB -0.341 38.647 39.000 -0.019 0.000 1.001 165 F HN 0.135 nan 8.300 nan 0.000 0.479 166 Q N -0.128 119.531 119.800 -0.235 0.000 2.084 166 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 166 Q C 2.082 177.879 176.000 -0.339 0.000 0.978 166 Q CA 1.679 57.296 55.803 -0.310 0.000 0.844 166 Q CB -0.261 28.368 28.738 -0.181 0.000 0.898 166 Q HN 0.396 nan 8.270 nan 0.000 0.426 167 E N 0.560 120.589 120.200 -0.285 0.000 2.150 167 E HA -0.123 4.228 4.350 0.002 0.000 0.193 167 E C 1.958 178.329 176.600 -0.381 0.000 0.985 167 E CA 0.800 57.035 56.400 -0.275 0.000 0.814 167 E CB -0.086 29.478 29.700 -0.227 0.000 0.752 167 E HN 0.438 nan 8.360 nan 0.000 0.466 168 I N 0.429 120.703 120.570 -0.493 0.000 2.315 168 I HA -0.216 3.955 4.170 0.002 0.000 0.248 168 I C 2.334 178.172 176.117 -0.465 0.000 1.117 168 I CA 0.547 61.454 61.300 -0.654 0.000 1.404 168 I CB -0.130 37.507 38.000 -0.605 0.000 1.071 168 I HN -0.076 nan 8.210 nan 0.000 0.419 169 V N 0.869 120.431 119.914 -0.588 0.000 2.343 169 V HA -0.297 3.825 4.120 0.002 0.000 0.247 169 V C 2.432 178.227 176.094 -0.498 0.000 1.051 169 V CA 1.857 63.713 62.300 -0.739 0.000 1.036 169 V CB -0.628 30.583 31.823 -1.019 0.000 0.654 169 V HN 0.374 nan 8.190 nan 0.000 0.451 170 K N -0.215 119.975 120.400 -0.350 0.000 2.026 170 K HA -0.196 4.125 4.320 0.002 0.000 0.208 170 K C 2.191 178.743 176.600 -0.081 0.000 1.048 170 K CA 1.826 57.996 56.287 -0.195 0.000 0.929 170 K CB -0.206 32.201 32.500 -0.154 0.000 0.713 170 K HN 0.546 nan 8.250 nan 0.000 0.439 171 E N -0.172 119.992 120.200 -0.059 0.000 2.072 171 E HA -0.128 4.223 4.350 0.002 0.000 0.191 171 E C 1.937 178.677 176.600 0.234 0.000 0.985 171 E CA 1.380 57.845 56.400 0.109 0.000 0.801 171 E CB -0.007 29.809 29.700 0.195 0.000 0.750 171 E HN 0.266 nan 8.360 nan 0.000 0.452 172 T N 0.488 115.181 114.554 0.232 0.000 2.867 172 T HA -0.075 4.276 4.350 0.002 0.000 0.268 172 T C 2.076 176.992 174.700 0.361 0.000 1.057 172 T CA 0.968 63.282 62.100 0.357 0.000 1.136 172 T CB -0.057 69.050 68.868 0.398 0.000 0.874 172 T HN 0.026 nan 8.240 nan 0.000 0.466 173 S N 1.721 117.551 115.700 0.216 0.000 2.382 173 S HA -0.122 4.349 4.470 0.002 0.000 0.228 173 S C 2.053 176.755 174.600 0.170 0.000 1.027 173 S CA 1.112 59.439 58.200 0.212 0.000 0.991 173 S CB -0.417 62.821 63.200 0.063 0.000 0.823 173 S HN 0.537 nan 8.310 nan 0.000 0.469 174 N N 1.087 119.874 118.700 0.145 0.000 2.084 174 N HA -0.102 4.639 4.740 0.002 0.000 0.190 174 N C 1.480 177.088 175.510 0.163 0.000 1.030 174 N CA 1.244 54.369 53.050 0.125 0.000 0.849 174 N CB -0.486 38.064 38.487 0.106 0.000 1.012 174 N HN 0.306 nan 8.380 nan 0.000 0.423 175 F N 1.849 121.839 119.950 0.067 0.000 2.091 175 F HA -0.165 4.363 4.527 0.002 0.000 0.299 175 F C 1.986 177.821 175.800 0.059 0.000 1.103 175 F CA 1.952 59.983 58.000 0.051 0.000 1.228 175 F CB -0.537 38.496 39.000 0.056 0.000 0.984 175 F HN 0.269 nan 8.300 nan 0.000 0.477 176 I N -1.643 118.987 120.570 0.100 0.000 2.617 176 I HA -0.109 4.062 4.170 0.002 0.000 0.256 176 I C 2.297 178.416 176.117 0.003 0.000 1.167 176 I CA 1.345 62.652 61.300 0.012 0.000 1.469 176 I CB -0.815 37.267 38.000 0.138 0.000 1.098 176 I HN 0.133 nan 8.210 nan 0.000 0.436 177 K N 1.969 122.383 120.400 0.023 0.000 2.097 177 K HA -0.122 4.199 4.320 0.002 0.000 0.205 177 K C 2.090 178.621 176.600 -0.115 0.000 1.050 177 K CA 1.318 57.592 56.287 -0.021 0.000 0.938 177 K CB 0.050 32.565 32.500 0.025 0.000 0.718 177 K HN 0.339 nan 8.250 nan 0.000 0.442 178 K N 0.117 120.447 120.400 -0.117 0.000 2.148 178 K HA -0.081 4.240 4.320 0.002 0.000 0.204 178 K C 1.955 178.407 176.600 -0.247 0.000 1.050 178 K CA 1.127 57.326 56.287 -0.147 0.000 0.942 178 K CB 0.069 32.506 32.500 -0.105 0.000 0.724 178 K HN -0.012 nan 8.250 nan 0.000 0.446 179 V N -0.248 119.467 119.914 -0.332 0.000 2.307 179 V HA -0.118 4.003 4.120 0.002 0.000 0.245 179 V C 1.707 177.321 176.094 -0.799 0.000 1.045 179 V CA 2.107 64.147 62.300 -0.433 0.000 1.024 179 V CB -0.047 31.571 31.823 -0.341 0.000 0.651 179 V HN 0.693 nan 8.190 nan 0.000 0.449 180 G N -3.160 105.137 108.800 -0.839 0.000 3.254 180 G HA2 -0.097 3.864 3.960 0.002 0.000 0.219 180 G HA3 -0.097 3.864 3.960 0.002 0.000 0.219 180 G C -0.142 174.310 174.900 -0.747 0.000 0.964 180 G CA -0.476 43.925 45.100 -1.165 0.000 0.823 180 G HN 0.331 nan 8.290 nan 0.000 0.579 181 Y N 1.363 121.430 120.300 -0.389 0.000 2.397 181 Y HA 0.497 5.048 4.550 0.002 0.000 0.335 181 Y C 0.738 176.644 175.900 0.010 0.000 1.213 181 Y CA -0.262 57.816 58.100 -0.037 0.000 1.391 181 Y CB 0.651 39.110 38.460 -0.000 0.000 1.293 181 Y HN 0.122 nan 8.280 nan 0.000 0.557 182 N N 3.743 122.587 118.700 0.239 0.000 2.420 182 N HA 0.202 4.943 4.740 0.002 0.000 0.249 182 N C -2.243 173.383 175.510 0.194 0.000 1.033 182 N CA -2.383 50.770 53.050 0.172 0.000 0.944 182 N CB 1.239 39.816 38.487 0.148 0.000 1.113 182 N HN 0.210 nan 8.380 nan 0.000 0.502 183 P HA -0.090 nan 4.420 nan 0.000 0.221 183 P C 0.732 178.197 177.300 0.274 0.000 1.145 183 P CA 0.990 64.254 63.100 0.273 0.000 0.795 183 P CB 0.390 32.261 31.700 0.284 0.000 0.775 184 K N -0.794 119.723 120.400 0.196 0.000 2.362 184 K HA -0.011 4.310 4.320 0.002 0.000 0.200 184 K C 1.655 178.362 176.600 0.178 0.000 1.046 184 K CA 1.447 57.843 56.287 0.182 0.000 0.952 184 K CB -1.437 31.145 32.500 0.136 0.000 0.753 184 K HN 0.315 nan 8.250 nan 0.000 0.466 185 T N -2.484 112.167 114.554 0.161 0.000 3.107 185 T HA 0.169 4.520 4.350 0.002 0.000 0.249 185 T C 0.519 175.277 174.700 0.096 0.000 1.096 185 T CA -0.360 61.822 62.100 0.136 0.000 1.012 185 T CB 0.061 69.009 68.868 0.133 0.000 0.977 185 T HN -0.235 nan 8.240 nan 0.000 0.527 186 V N 3.201 123.165 119.914 0.083 0.000 2.384 186 V HA 0.445 4.566 4.120 0.002 0.000 0.287 186 V C -2.585 173.443 176.094 -0.110 0.000 1.020 186 V CA -2.420 59.825 62.300 -0.092 0.000 0.850 186 V CB 1.648 33.325 31.823 -0.243 0.000 0.987 186 V HN 0.161 nan 8.190 nan 0.000 0.436 187 P HA 0.294 nan 4.420 nan 0.000 0.276 187 P C -0.987 176.192 177.300 -0.201 0.000 1.230 187 P CA -0.005 63.042 63.100 -0.088 0.000 0.776 187 P CB 0.253 31.611 31.700 -0.569 0.000 0.888 188 F N 2.083 122.174 119.950 0.235 0.000 2.375 188 F HA 0.327 4.855 4.527 0.002 0.000 0.361 188 F C -0.006 176.092 175.800 0.497 0.000 1.117 188 F CA -0.627 57.550 58.000 0.295 0.000 1.037 188 F CB 1.131 40.283 39.000 0.253 0.000 1.192 188 F HN -0.043 nan 8.300 nan 0.000 0.452 189 V N 5.323 125.504 119.914 0.445 0.000 2.409 189 V HA 0.427 4.548 4.120 0.002 0.000 0.291 189 V C -2.296 173.970 176.094 0.287 0.000 1.020 189 V CA -2.135 60.401 62.300 0.392 0.000 0.848 189 V CB 1.668 33.607 31.823 0.194 0.000 0.990 189 V HN 0.430 nan 8.190 nan 0.000 0.430 190 P HA 0.464 nan 4.420 nan 0.000 0.287 190 P C -0.715 176.562 177.300 -0.037 0.000 1.294 190 P CA 0.005 63.031 63.100 -0.123 0.000 0.776 190 P CB 1.086 32.418 31.700 -0.613 0.000 0.889 191 I N -0.743 119.820 120.570 -0.011 0.000 3.145 191 I HA 0.728 4.899 4.170 0.002 0.000 0.313 191 I C -0.804 175.348 176.117 0.059 0.000 1.122 191 I CA -1.214 60.142 61.300 0.094 0.000 0.987 191 I CB 2.527 40.562 38.000 0.059 0.000 1.236 191 I HN 0.145 nan 8.210 nan 0.000 0.453 192 S N 1.482 117.288 115.700 0.177 0.000 2.718 192 S HA 0.518 4.989 4.470 0.002 0.000 0.294 192 S C 0.727 175.394 174.600 0.112 0.000 1.157 192 S CA -0.082 58.219 58.200 0.167 0.000 1.121 192 S CB 0.828 64.212 63.200 0.306 0.000 1.015 192 S HN 1.031 nan 8.310 nan 0.000 0.479 193 G N 3.689 112.549 108.800 0.101 0.000 2.443 193 G HA2 -0.128 3.833 3.960 0.002 0.000 0.219 193 G HA3 -0.128 3.833 3.960 0.002 0.000 0.219 193 G C 1.117 176.091 174.900 0.123 0.000 1.131 193 G CA 0.219 45.348 45.100 0.048 0.000 0.775 193 G HN 0.759 nan 8.290 nan 0.000 0.547 194 W N 0.971 122.307 121.300 0.060 0.000 2.453 194 W HA 0.075 4.736 4.660 0.002 0.000 0.289 194 W C 1.208 177.802 176.519 0.124 0.000 1.215 194 W CA 0.772 58.183 57.345 0.110 0.000 1.297 194 W CB 0.216 29.732 29.460 0.093 0.000 1.113 194 W HN 0.168 nan 8.180 nan 0.000 0.551 195 N N -0.802 118.076 118.700 0.297 0.000 2.205 195 N HA 0.089 4.830 4.740 0.002 0.000 0.201 195 N C 1.359 176.937 175.510 0.113 0.000 1.128 195 N CA 1.047 54.222 53.050 0.208 0.000 0.867 195 N CB 0.702 39.334 38.487 0.243 0.000 0.996 195 N HN 0.184 nan 8.380 nan 0.000 0.503 196 G N 1.335 110.157 108.800 0.036 0.000 2.176 196 G HA2 -0.257 3.704 3.960 0.002 0.000 0.253 196 G HA3 -0.257 3.704 3.960 0.002 0.000 0.253 196 G C -0.469 174.417 174.900 -0.024 0.000 0.979 196 G CA 0.036 45.097 45.100 -0.066 0.000 0.641 196 G HN 0.356 nan 8.290 nan 0.000 0.530 197 D N 1.032 121.464 120.400 0.054 0.000 2.487 197 D HA 0.396 5.037 4.640 0.002 0.000 0.243 197 D C 1.199 177.532 176.300 0.054 0.000 1.154 197 D CA 0.646 54.669 54.000 0.038 0.000 0.876 197 D CB 0.246 41.125 40.800 0.133 0.000 1.161 197 D HN 0.212 nan 8.370 nan 0.000 0.478 198 N N 1.623 120.328 118.700 0.009 0.000 2.741 198 N HA -0.202 4.539 4.740 0.002 0.000 0.251 198 N C 0.392 175.938 175.510 0.059 0.000 1.112 198 N CA 0.591 53.672 53.050 0.052 0.000 0.750 198 N CB -0.373 38.146 38.487 0.052 0.000 1.119 198 N HN 0.494 nan 8.380 nan 0.000 0.561 199 M N -0.684 118.917 119.600 0.001 0.000 2.224 199 M HA 0.153 4.634 4.480 0.002 0.000 0.253 199 M C 2.026 178.345 176.300 0.031 0.000 1.115 199 M CA 1.242 56.519 55.300 -0.037 0.000 1.168 199 M CB -0.289 32.167 32.600 -0.241 0.000 1.288 199 M HN 0.138 nan 8.290 nan 0.000 0.446 200 I N -1.543 119.057 120.570 0.049 0.000 3.883 200 I HA 0.061 4.232 4.170 0.002 0.000 0.305 200 I C 0.110 176.266 176.117 0.065 0.000 1.247 200 I CA 0.167 61.509 61.300 0.070 0.000 1.350 200 I CB 0.679 38.723 38.000 0.074 0.000 1.194 200 I HN 0.190 nan 8.210 nan 0.000 0.441 201 E N 0.990 121.221 120.200 0.051 0.000 2.244 201 E HA 0.646 4.997 4.350 0.002 0.000 0.266 201 E C -0.633 175.978 176.600 0.020 0.000 0.914 201 E CA -0.866 55.554 56.400 0.032 0.000 0.794 201 E CB 2.108 31.819 29.700 0.017 0.000 1.210 201 E HN 0.135 nan 8.360 nan 0.000 0.414 202 A N 1.549 124.376 122.820 0.010 0.000 2.425 202 A HA 0.175 4.496 4.320 0.002 0.000 0.242 202 A C 0.407 177.945 177.584 -0.077 0.000 1.077 202 A CA -0.033 52.004 52.037 -0.000 0.000 0.781 202 A CB 0.564 19.566 19.000 0.003 0.000 1.020 202 A HN 0.508 nan 8.150 nan 0.000 0.494 203 T N -0.269 114.195 114.554 -0.151 0.000 2.898 203 T HA 0.351 4.702 4.350 0.002 0.000 0.301 203 T C 1.278 175.790 174.700 -0.313 0.000 1.049 203 T CA 0.555 62.462 62.100 -0.321 0.000 1.095 203 T CB 0.247 68.724 68.868 -0.651 0.000 0.976 203 T HN 1.051 nan 8.240 nan 0.000 0.539 204 T N 0.423 114.770 114.554 -0.344 0.000 3.132 204 T HA 0.280 4.631 4.350 0.002 0.000 0.274 204 T C 0.839 175.315 174.700 -0.373 0.000 1.011 204 T CA -0.322 61.606 62.100 -0.287 0.000 0.899 204 T CB -0.421 68.332 68.868 -0.192 0.000 1.089 204 T HN 0.618 nan 8.240 nan 0.000 0.543 205 N N 1.192 119.516 118.700 -0.627 0.000 2.230 205 N HA 0.479 5.220 4.740 0.002 0.000 0.202 205 N C 0.109 175.238 175.510 -0.635 0.000 1.119 205 N CA -0.077 52.550 53.050 -0.705 0.000 0.851 205 N CB 0.653 38.426 38.487 -1.190 0.000 0.990 205 N HN 0.472 nan 8.380 nan 0.000 0.497 206 A N 0.638 123.084 122.820 -0.624 0.000 3.007 206 A HA 0.370 4.691 4.320 0.002 0.000 0.314 206 A C -2.165 175.045 177.584 -0.623 0.000 1.153 206 A CA -0.940 50.692 52.037 -0.675 0.000 0.780 206 A CB 0.702 19.105 19.000 -0.995 0.000 1.258 206 A HN -0.081 nan 8.150 nan 0.000 0.460 207 P HA -0.127 nan 4.420 nan 0.000 0.222 207 P C 1.508 178.767 177.300 -0.068 0.000 1.147 207 P CA 0.963 63.977 63.100 -0.143 0.000 0.790 207 P CB -0.083 31.598 31.700 -0.031 0.000 0.780 208 W N -1.642 119.698 121.300 0.067 0.000 2.519 208 W HA -0.001 4.660 4.660 0.002 0.000 0.266 208 W C 0.222 176.811 176.519 0.117 0.000 1.253 208 W CA -0.366 57.028 57.345 0.082 0.000 1.274 208 W CB -1.672 27.847 29.460 0.099 0.000 1.114 208 W HN -0.059 nan 8.180 nan 0.000 0.596 209 Y N 4.273 124.230 120.300 -0.572 0.000 2.537 209 Y HA 0.122 4.673 4.550 0.002 0.000 0.339 209 Y C 0.962 176.762 175.900 -0.167 0.000 1.066 209 Y CA 0.134 57.948 58.100 -0.477 0.000 1.357 209 Y CB 0.716 38.618 38.460 -0.930 0.000 1.175 209 Y HN -0.215 nan 8.280 nan 0.000 0.525 210 K N 4.061 124.217 120.400 -0.408 0.000 2.358 210 K HA 0.434 4.755 4.320 0.002 0.000 0.197 210 K C 0.301 176.517 176.600 -0.639 0.000 1.025 210 K CA 0.508 56.559 56.287 -0.394 0.000 1.104 210 K CB 0.471 32.883 32.500 -0.146 0.000 0.855 210 K HN 0.931 nan 8.250 nan 0.000 0.531 211 G N 0.594 108.639 108.800 -1.257 0.000 2.423 211 G HA2 -0.109 3.852 3.960 0.002 0.000 0.684 211 G HA3 -0.109 3.852 3.960 0.002 0.000 0.684 211 G C -1.339 173.404 174.900 -0.262 0.000 1.309 211 G CA -0.766 43.782 45.100 -0.919 0.000 0.950 211 G HN 0.154 nan 8.290 nan 0.000 0.587 212 W N 0.412 121.757 121.300 0.076 0.000 2.415 212 W HA 0.827 5.488 4.660 0.002 0.000 0.355 212 W C 0.040 176.649 176.519 0.149 0.000 1.161 212 W CA -0.171 57.310 57.345 0.227 0.000 1.315 212 W CB 0.888 30.523 29.460 0.290 0.000 1.261 212 W HN 1.011 nan 8.180 nan 0.000 0.636 213 E N 0.814 121.392 120.200 0.631 0.000 2.433 213 E HA 0.663 5.014 4.350 0.002 0.000 0.278 213 E C -1.683 175.224 176.600 0.511 0.000 0.976 213 E CA -1.219 55.463 56.400 0.471 0.000 0.793 213 E CB 2.636 32.468 29.700 0.220 0.000 1.311 213 E HN 0.502 nan 8.360 nan 0.000 0.460 214 K N 0.780 121.424 120.400 0.407 0.000 2.542 214 K HA 0.407 4.729 4.320 0.002 0.000 0.259 214 K C -1.137 175.590 176.600 0.211 0.000 0.932 214 K CA -0.909 55.551 56.287 0.287 0.000 0.820 214 K CB 2.201 34.844 32.500 0.239 0.000 1.345 214 K HN 0.479 nan 8.250 nan 0.000 0.432 215 E N 1.658 121.959 120.200 0.168 0.000 2.313 215 E HA 0.179 4.530 4.350 0.002 0.000 0.276 215 E C -0.332 176.341 176.600 0.122 0.000 1.031 215 E CA -0.261 56.218 56.400 0.131 0.000 0.857 215 E CB 1.519 31.288 29.700 0.115 0.000 1.040 215 E HN 0.724 nan 8.360 nan 0.000 0.408 216 T N -1.350 113.268 114.554 0.107 0.000 2.831 216 T HA 0.247 4.598 4.350 0.002 0.000 0.287 216 T C 0.846 175.592 174.700 0.077 0.000 1.070 216 T CA -0.920 61.237 62.100 0.096 0.000 1.010 216 T CB 1.307 70.235 68.868 0.100 0.000 1.264 216 T HN 0.525 nan 8.240 nan 0.000 0.532 217 K N 0.008 120.449 120.400 0.068 0.000 2.211 217 K HA 0.167 4.488 4.320 0.002 0.000 0.203 217 K C 1.925 178.556 176.600 0.051 0.000 1.050 217 K CA 1.108 57.429 56.287 0.056 0.000 0.945 217 K CB -0.398 32.131 32.500 0.048 0.000 0.732 217 K HN 0.529 nan 8.250 nan 0.000 0.451 218 A N 0.932 123.785 122.820 0.054 0.000 2.169 218 A HA 0.418 4.739 4.320 0.002 0.000 0.210 218 A C 0.917 178.530 177.584 0.049 0.000 1.168 218 A CA 0.536 52.601 52.037 0.047 0.000 0.813 218 A CB 0.210 19.237 19.000 0.046 0.000 0.861 218 A HN 0.572 nan 8.150 nan 0.000 0.481 219 G N -2.040 106.795 108.800 0.059 0.000 2.360 219 G HA2 0.396 4.357 3.960 0.002 0.000 0.276 219 G HA3 0.396 4.357 3.960 0.002 0.000 0.276 219 G C -1.632 173.312 174.900 0.073 0.000 1.256 219 G CA 0.058 45.192 45.100 0.057 0.000 0.890 219 G HN 0.420 nan 8.290 nan 0.000 0.486 220 V N 0.411 120.367 119.914 0.070 0.000 2.398 220 V HA 0.618 4.739 4.120 0.002 0.000 0.286 220 V C 0.029 176.176 176.094 0.088 0.000 1.026 220 V CA -0.616 61.737 62.300 0.089 0.000 0.868 220 V CB 1.306 33.174 31.823 0.074 0.000 0.982 220 V HN 0.640 nan 8.190 nan 0.000 0.443 221 V N 5.729 125.728 119.914 0.142 0.000 2.435 221 V HA 0.542 4.663 4.120 0.002 0.000 0.290 221 V C 0.020 176.178 176.094 0.106 0.000 1.030 221 V CA -0.723 61.671 62.300 0.156 0.000 0.881 221 V CB 1.633 33.614 31.823 0.264 0.000 0.983 221 V HN 0.843 nan 8.190 nan 0.000 0.445 222 K N 2.317 122.608 120.400 -0.181 0.000 2.435 222 K HA 0.874 5.195 4.320 0.002 0.000 0.251 222 K C -0.141 175.795 176.600 -1.106 0.000 0.954 222 K CA -0.667 55.254 56.287 -0.609 0.000 0.820 222 K CB 2.750 35.043 32.500 -0.346 0.000 1.292 222 K HN 0.908 nan 8.250 nan 0.000 0.436 223 G N 0.394 108.056 108.800 -1.897 0.000 2.548 223 G HA2 0.239 4.200 3.960 0.002 0.000 0.301 223 G HA3 0.239 4.200 3.960 0.002 0.000 0.301 223 G C -0.582 173.651 174.900 -1.112 0.000 1.349 223 G CA -0.435 43.896 45.100 -1.281 0.000 0.792 223 G HN 0.329 nan 8.290 nan 0.000 0.481 224 K N -0.774 119.451 120.400 -0.292 0.000 2.344 224 K HA 0.222 4.543 4.320 0.002 0.000 0.200 224 K C 1.476 178.361 176.600 0.476 0.000 1.132 224 K CA 1.178 57.493 56.287 0.047 0.000 0.935 224 K CB 0.059 32.592 32.500 0.056 0.000 1.089 224 K HN 0.739 nan 8.250 nan 0.000 0.496 225 T N -0.930 113.900 114.554 0.460 0.000 2.936 225 T HA 0.299 4.650 4.350 0.002 0.000 0.282 225 T C 1.195 176.134 174.700 0.398 0.000 1.003 225 T CA -0.724 61.604 62.100 0.380 0.000 1.005 225 T CB 1.280 70.280 68.868 0.221 0.000 1.097 225 T HN -0.095 nan 8.240 nan 0.000 0.532 226 L N 0.673 122.015 121.223 0.198 0.000 2.093 226 L HA 0.170 4.511 4.340 0.002 0.000 0.208 226 L C 2.156 179.089 176.870 0.105 0.000 1.085 226 L CA 1.418 56.309 54.840 0.086 0.000 0.755 226 L CB -1.234 40.848 42.059 0.040 0.000 0.904 226 L HN 0.765 nan 8.230 nan 0.000 0.435 227 L N -0.395 120.909 121.223 0.136 0.000 2.083 227 L HA -0.187 4.154 4.340 0.002 0.000 0.209 227 L C 2.365 179.361 176.870 0.211 0.000 1.083 227 L CA 1.704 56.639 54.840 0.160 0.000 0.752 227 L CB -0.483 41.657 42.059 0.135 0.000 0.899 227 L HN 0.364 nan 8.230 nan 0.000 0.433 228 E N -0.858 119.508 120.200 0.276 0.000 2.106 228 E HA -0.176 4.175 4.350 0.002 0.000 0.192 228 E C 2.205 179.054 176.600 0.415 0.000 0.984 228 E CA 1.015 57.641 56.400 0.376 0.000 0.806 228 E CB -0.264 29.720 29.700 0.473 0.000 0.750 228 E HN 0.626 nan 8.360 nan 0.000 0.458 229 A N 0.932 123.875 122.820 0.205 0.000 1.933 229 A HA -0.159 4.162 4.320 0.002 0.000 0.218 229 A C 2.136 179.667 177.584 -0.090 0.000 1.175 229 A CA 1.025 52.857 52.037 -0.342 0.000 0.628 229 A CB -0.493 18.029 19.000 -0.797 0.000 0.814 229 A HN 0.149 nan 8.150 nan 0.000 0.444 230 I N -0.545 120.051 120.570 0.044 0.000 2.315 230 I HA -0.197 3.974 4.170 0.002 0.000 0.248 230 I C 2.121 178.363 176.117 0.209 0.000 1.117 230 I CA 1.657 63.026 61.300 0.113 0.000 1.404 230 I CB -0.339 37.786 38.000 0.207 0.000 1.071 230 I HN 0.282 nan 8.210 nan 0.000 0.419 231 D N 1.072 121.623 120.400 0.251 0.000 2.219 231 D HA -0.116 4.525 4.640 0.002 0.000 0.205 231 D C 2.011 178.487 176.300 0.294 0.000 0.970 231 D CA 1.087 55.260 54.000 0.289 0.000 0.851 231 D CB 0.155 41.070 40.800 0.192 0.000 0.943 231 D HN 0.299 nan 8.370 nan 0.000 0.488 232 A N -0.253 122.718 122.820 0.252 0.000 2.238 232 A HA 0.148 4.469 4.320 0.002 0.000 0.208 232 A C 1.009 178.713 177.584 0.200 0.000 1.177 232 A CA -0.222 51.959 52.037 0.240 0.000 0.804 232 A CB -0.495 18.698 19.000 0.322 0.000 0.823 232 A HN 0.241 nan 8.150 nan 0.000 0.482 233 I N 1.313 121.996 120.570 0.188 0.000 2.880 233 I HA -0.086 4.085 4.170 0.002 0.000 0.296 233 I C 0.368 176.589 176.117 0.173 0.000 1.220 233 I CA 0.358 61.718 61.300 0.101 0.000 1.435 233 I CB 0.462 38.441 38.000 -0.034 0.000 1.339 233 I HN 0.352 nan 8.210 nan 0.000 0.583 234 E N 5.025 125.288 120.200 0.106 0.000 2.313 234 E HA 0.065 4.416 4.350 0.002 0.000 0.276 234 E C -0.365 176.304 176.600 0.115 0.000 1.031 234 E CA -0.630 55.846 56.400 0.127 0.000 0.857 234 E CB 0.855 30.608 29.700 0.088 0.000 1.040 234 E HN 0.339 nan 8.360 nan 0.000 0.408 235 Q N 4.712 124.619 119.800 0.178 0.000 2.244 235 Q HA 0.049 4.390 4.340 0.002 0.000 0.276 235 Q C -2.110 173.936 176.000 0.076 0.000 1.122 235 Q CA -0.930 54.971 55.803 0.164 0.000 0.920 235 Q CB 0.336 29.181 28.738 0.179 0.000 1.186 235 Q HN 0.173 nan 8.270 nan 0.000 0.393 236 P HA 0.131 nan 4.420 nan 0.000 0.278 236 P C -1.176 176.132 177.300 0.012 0.000 1.238 236 P CA -0.475 62.633 63.100 0.013 0.000 0.794 236 P CB 1.169 32.862 31.700 -0.011 0.000 0.955 237 S N 2.947 118.645 115.700 -0.002 0.000 2.474 237 S HA 0.341 4.812 4.470 0.002 0.000 0.276 237 S C 0.381 174.967 174.600 -0.023 0.000 1.227 237 S CA -0.907 57.287 58.200 -0.009 0.000 1.050 237 S CB 0.534 63.723 63.200 -0.019 0.000 0.939 237 S HN 0.259 nan 8.310 nan 0.000 0.490 238 R N 2.944 123.433 120.500 -0.018 0.000 2.500 238 R HA 0.366 4.708 4.340 0.002 0.000 0.275 238 R C -2.084 174.192 176.300 -0.039 0.000 1.051 238 R CA -2.450 53.633 56.100 -0.029 0.000 1.088 238 R CB -0.415 29.873 30.300 -0.020 0.000 1.063 238 R HN 0.532 nan 8.270 nan 0.000 0.511 239 P HA 0.101 nan 4.420 nan 0.000 0.243 239 P C 0.047 177.323 177.300 -0.040 0.000 1.668 239 P CA -0.003 63.066 63.100 -0.052 0.000 0.898 239 P CB -0.003 31.664 31.700 -0.056 0.000 1.637 240 T N -0.537 113.995 114.554 -0.036 0.000 2.788 240 T HA -0.106 4.245 4.350 0.002 0.000 0.268 240 T C 1.100 175.780 174.700 -0.033 0.000 1.044 240 T CA 1.418 63.497 62.100 -0.034 0.000 1.139 240 T CB -0.256 68.594 68.868 -0.029 0.000 0.867 240 T HN 0.250 nan 8.240 nan 0.000 0.454 241 D N 0.587 120.966 120.400 -0.034 0.000 2.339 241 D HA 0.139 4.780 4.640 0.002 0.000 0.217 241 D C 0.727 177.008 176.300 -0.033 0.000 1.050 241 D CA 0.237 54.217 54.000 -0.032 0.000 0.856 241 D CB 0.267 41.048 40.800 -0.032 0.000 0.922 241 D HN 0.411 nan 8.370 nan 0.000 0.518 242 K N 1.325 121.705 120.400 -0.034 0.000 2.138 242 K HA 0.259 4.580 4.320 0.002 0.000 0.251 242 K C -2.451 174.167 176.600 0.031 0.000 1.015 242 K CA -1.562 54.709 56.287 -0.026 0.000 0.917 242 K CB 0.297 32.767 32.500 -0.051 0.000 1.021 242 K HN -0.167 nan 8.250 nan 0.000 0.485 243 P HA -0.049 nan 4.420 nan 0.000 0.268 243 P C -0.654 176.684 177.300 0.063 0.000 1.205 243 P CA -0.348 62.809 63.100 0.094 0.000 0.771 243 P CB 0.349 32.143 31.700 0.157 0.000 0.858 244 L N 4.323 125.520 121.223 -0.043 0.000 2.525 244 L HA 0.104 4.445 4.340 0.002 0.000 0.278 244 L C 0.127 176.891 176.870 -0.178 0.000 1.218 244 L CA 1.220 55.996 54.840 -0.107 0.000 0.878 244 L CB -0.355 41.610 42.059 -0.155 0.000 1.127 244 L HN 0.280 nan 8.230 nan 0.000 0.492 245 R N 6.329 126.718 120.500 -0.186 0.000 2.533 245 R HA 0.518 4.859 4.340 0.002 0.000 0.288 245 R C -1.584 174.601 176.300 -0.192 0.000 1.039 245 R CA -0.547 55.398 56.100 -0.258 0.000 0.909 245 R CB 1.472 31.564 30.300 -0.346 0.000 1.195 245 R HN 0.781 nan 8.270 nan 0.000 0.438 246 L N 4.660 125.771 121.223 -0.187 0.000 2.563 246 L HA 0.404 4.745 4.340 0.002 0.000 0.259 246 L C -2.631 174.207 176.870 -0.053 0.000 1.034 246 L CA -1.720 53.055 54.840 -0.109 0.000 0.899 246 L CB 2.456 44.440 42.059 -0.124 0.000 1.159 246 L HN 0.261 nan 8.230 nan 0.000 0.456 247 P HA 0.136 nan 4.420 nan 0.000 0.271 247 P C -0.690 176.660 177.300 0.084 0.000 1.220 247 P CA 0.186 63.263 63.100 -0.038 0.000 0.768 247 P CB 0.620 32.287 31.700 -0.055 0.000 0.848 248 L N 3.477 124.774 121.223 0.124 0.000 2.349 248 L HA 0.201 4.542 4.340 0.002 0.000 0.275 248 L C 1.561 178.481 176.870 0.084 0.000 1.115 248 L CA 0.021 54.937 54.840 0.128 0.000 0.820 248 L CB 0.420 42.556 42.059 0.127 0.000 1.135 248 L HN 0.445 nan 8.230 nan 0.000 0.445 249 Q N 0.684 120.524 119.800 0.067 0.000 2.324 249 Q HA 0.161 4.502 4.340 0.002 0.000 0.207 249 Q C -0.439 175.550 176.000 -0.018 0.000 0.928 249 Q CA 0.588 56.411 55.803 0.033 0.000 0.890 249 Q CB 0.839 29.604 28.738 0.045 0.000 1.001 249 Q HN 0.628 nan 8.270 nan 0.000 0.517 250 D N -0.992 119.386 120.400 -0.036 0.000 2.599 250 D HA 0.386 5.027 4.640 0.002 0.000 0.252 250 D C -1.414 174.750 176.300 -0.226 0.000 1.232 250 D CA -0.394 53.496 54.000 -0.183 0.000 0.819 250 D CB 2.928 43.576 40.800 -0.252 0.000 1.401 250 D HN -0.237 nan 8.370 nan 0.000 0.429 251 V N 1.700 121.372 119.914 -0.403 0.000 2.569 251 V HA 0.352 4.473 4.120 0.002 0.000 0.301 251 V C -1.306 174.544 176.094 -0.407 0.000 1.044 251 V CA -0.703 61.420 62.300 -0.295 0.000 0.874 251 V CB 1.212 32.902 31.823 -0.222 0.000 1.002 251 V HN 0.431 nan 8.190 nan 0.000 0.424 252 Y N 2.234 122.474 120.300 -0.101 0.000 2.487 252 Y HA 0.600 5.151 4.550 0.001 0.000 0.337 252 Y C 0.290 176.140 175.900 -0.082 0.000 1.076 252 Y CA -0.929 57.124 58.100 -0.078 0.000 1.115 252 Y CB 1.806 40.227 38.460 -0.064 0.000 1.235 252 Y HN 0.491 nan 8.280 nan 0.000 0.468 253 K N 3.494 123.950 120.400 0.093 0.000 2.389 253 K HA 0.451 4.772 4.320 0.002 0.000 0.261 253 K C -1.680 174.946 176.600 0.042 0.000 1.014 253 K CA -0.378 55.929 56.287 0.033 0.000 0.920 253 K CB 0.311 32.811 32.500 -0.001 0.000 1.149 253 K HN 0.536 nan 8.250 nan 0.000 0.444 254 I N 3.611 124.196 120.570 0.025 0.000 2.354 254 I HA 0.233 4.404 4.170 0.002 0.000 0.292 254 I C 0.964 177.081 176.117 0.001 0.000 0.989 254 I CA -0.642 60.663 61.300 0.009 0.000 1.188 254 I CB 0.933 38.926 38.000 -0.010 0.000 1.342 254 I HN 0.733 nan 8.210 nan 0.000 0.457 255 G N 3.595 112.396 108.800 0.001 0.000 2.305 255 G HA2 0.346 4.307 3.960 0.002 0.000 0.243 255 G HA3 0.346 4.307 3.960 0.002 0.000 0.243 255 G C 1.002 175.900 174.900 -0.003 0.000 1.288 255 G CA 0.441 45.541 45.100 -0.001 0.000 0.901 255 G HN 1.197 nan 8.290 nan 0.000 0.516 256 G N 1.424 110.223 108.800 -0.002 0.000 2.212 256 G HA2 -0.322 3.639 3.960 0.002 0.000 0.266 256 G HA3 -0.322 3.639 3.960 0.002 0.000 0.266 256 G C 0.997 175.897 174.900 -0.001 0.000 0.978 256 G CA 0.850 45.949 45.100 -0.001 0.000 0.632 256 G HN 0.738 nan 8.290 nan 0.000 0.537 257 I N -0.742 119.826 120.570 -0.002 0.000 4.033 257 I HA 0.506 4.677 4.170 0.002 0.000 0.296 257 I C 1.785 177.900 176.117 -0.004 0.000 1.210 257 I CA 0.996 62.295 61.300 -0.002 0.000 1.341 257 I CB 0.578 38.575 38.000 -0.006 0.000 1.369 257 I HN 1.025 nan 8.210 nan 0.000 0.453 258 G N 0.919 109.714 108.800 -0.007 0.000 2.475 258 G HA2 -0.201 3.760 3.960 0.002 0.000 0.223 258 G HA3 -0.201 3.760 3.960 0.002 0.000 0.223 258 G C -0.153 174.733 174.900 -0.022 0.000 1.201 258 G CA -0.261 44.831 45.100 -0.014 0.000 0.962 258 G HN 0.050 nan 8.290 nan 0.000 0.586 259 T N 0.871 115.400 114.554 -0.042 0.000 2.814 259 T HA 0.486 4.837 4.350 0.002 0.000 0.297 259 T C 0.084 174.726 174.700 -0.098 0.000 0.956 259 T CA 0.353 62.409 62.100 -0.075 0.000 1.123 259 T CB 1.301 70.102 68.868 -0.113 0.000 0.902 259 T HN 1.157 nan 8.240 nan 0.000 0.528 260 V N 7.737 127.601 119.914 -0.083 0.000 2.380 260 V HA 0.293 4.414 4.120 0.002 0.000 0.272 260 V C -2.179 173.850 176.094 -0.108 0.000 1.011 260 V CA -1.885 60.351 62.300 -0.108 0.000 0.826 260 V CB 1.190 32.999 31.823 -0.023 0.000 1.040 260 V HN 0.695 nan 8.190 nan 0.000 0.441 261 P HA 0.366 nan 4.420 nan 0.000 0.274 261 P C -0.770 176.440 177.300 -0.151 0.000 1.231 261 P CA -0.077 62.850 63.100 -0.288 0.000 0.790 261 P CB 1.921 33.360 31.700 -0.435 0.000 0.951 262 V N 1.209 121.167 119.914 0.073 0.000 2.709 262 V HA 0.872 4.993 4.120 0.002 0.000 0.308 262 V C 0.472 176.674 176.094 0.180 0.000 1.062 262 V CA -0.178 62.228 62.300 0.176 0.000 0.901 262 V CB 1.879 33.837 31.823 0.226 0.000 1.003 262 V HN 1.002 nan 8.190 nan 0.000 0.425 263 G N 2.962 111.880 108.800 0.196 0.000 2.441 263 G HA2 0.514 4.476 3.960 0.002 0.000 0.294 263 G HA3 0.514 4.476 3.960 0.002 0.000 0.294 263 G C -1.801 173.158 174.900 0.099 0.000 1.393 263 G CA -0.957 44.227 45.100 0.140 0.000 0.796 263 G HN 0.666 nan 8.290 nan 0.000 0.494 264 R N 0.057 120.590 120.500 0.056 0.000 2.297 264 R HA 0.559 4.900 4.340 0.002 0.000 0.308 264 R C -0.334 175.961 176.300 -0.008 0.000 1.029 264 R CA -0.480 55.632 56.100 0.020 0.000 0.929 264 R CB 1.284 31.591 30.300 0.011 0.000 1.046 264 R HN 0.286 nan 8.270 nan 0.000 0.461 265 V N 5.550 125.446 119.914 -0.030 0.000 2.479 265 V HA -0.002 4.119 4.120 0.002 0.000 0.281 265 V C 0.918 176.979 176.094 -0.054 0.000 1.031 265 V CA 0.336 62.597 62.300 -0.064 0.000 1.038 265 V CB 1.174 32.951 31.823 -0.076 0.000 0.981 265 V HN 0.897 nan 8.190 nan 0.000 0.478 266 E N 2.587 122.750 120.200 -0.062 0.000 2.162 266 E HA 0.069 4.420 4.350 0.002 0.000 0.193 266 E C 0.894 177.473 176.600 -0.035 0.000 0.953 266 E CA 0.932 57.304 56.400 -0.047 0.000 0.849 266 E CB 0.536 30.204 29.700 -0.054 0.000 0.810 266 E HN 0.843 nan 8.360 nan 0.000 0.470 267 T N -2.155 112.380 114.554 -0.032 0.000 2.906 267 T HA 0.630 4.981 4.350 0.002 0.000 0.295 267 T C 0.543 175.229 174.700 -0.022 0.000 1.075 267 T CA -0.265 61.838 62.100 0.005 0.000 1.005 267 T CB 2.646 71.589 68.868 0.124 0.000 1.136 267 T HN 0.302 nan 8.240 nan 0.000 0.498 268 G N 0.069 108.858 108.800 -0.018 0.000 2.750 268 G HA2 0.101 4.062 3.960 0.002 0.000 0.228 268 G HA3 0.101 4.062 3.960 0.002 0.000 0.228 268 G C -0.913 173.949 174.900 -0.062 0.000 1.367 268 G CA -0.361 44.716 45.100 -0.037 0.000 0.871 268 G HN 1.552 nan 8.290 nan 0.000 0.560 269 V N 0.352 120.222 119.914 -0.074 0.000 2.789 269 V HA 0.698 4.819 4.120 0.002 0.000 0.311 269 V C 0.271 176.294 176.094 -0.117 0.000 1.073 269 V CA -0.498 61.751 62.300 -0.085 0.000 0.921 269 V CB 1.899 33.684 31.823 -0.064 0.000 1.009 269 V HN 0.937 nan 8.190 nan 0.000 0.426 270 I N 3.831 124.315 120.570 -0.144 0.000 2.377 270 I HA 0.592 4.763 4.170 0.002 0.000 0.293 270 I C -0.549 175.483 176.117 -0.141 0.000 0.987 270 I CA -0.276 60.907 61.300 -0.196 0.000 1.185 270 I CB 1.122 38.922 38.000 -0.334 0.000 1.341 270 I HN 0.635 nan 8.210 nan 0.000 0.455 271 K N 7.758 128.085 120.400 -0.122 0.000 2.469 271 K HA 0.513 4.834 4.320 0.002 0.000 0.254 271 K C -2.659 173.910 176.600 -0.052 0.000 0.939 271 K CA -1.734 54.510 56.287 -0.071 0.000 0.812 271 K CB 1.974 34.442 32.500 -0.054 0.000 1.301 271 K HN 0.305 nan 8.250 nan 0.000 0.433 272 P HA -0.043 nan 4.420 nan 0.000 0.265 272 P C 0.573 177.871 177.300 -0.003 0.000 1.193 272 P CA 0.841 63.944 63.100 0.004 0.000 0.765 272 P CB 0.577 32.286 31.700 0.015 0.000 0.823 273 G N 1.477 110.280 108.800 0.006 0.000 2.217 273 G HA2 -0.253 3.708 3.960 0.002 0.000 0.246 273 G HA3 -0.253 3.708 3.960 0.002 0.000 0.246 273 G C 0.248 175.143 174.900 -0.009 0.000 0.990 273 G CA -0.034 45.067 45.100 0.002 0.000 0.627 273 G HN 0.462 nan 8.290 nan 0.000 0.522 274 M N 0.450 120.035 119.600 -0.025 0.000 2.198 274 M HA 0.487 4.968 4.480 0.002 0.000 0.315 274 M C 0.426 176.709 176.300 -0.028 0.000 1.134 274 M CA -0.029 55.247 55.300 -0.040 0.000 1.171 274 M CB 1.307 33.861 32.600 -0.075 0.000 1.413 274 M HN -0.074 nan 8.290 nan 0.000 0.467 275 V N 2.934 122.828 119.914 -0.034 0.000 2.347 275 V HA 0.402 4.523 4.120 0.002 0.000 0.280 275 V C -0.199 175.860 176.094 -0.059 0.000 1.021 275 V CA -0.643 61.644 62.300 -0.023 0.000 0.847 275 V CB 1.197 33.014 31.823 -0.011 0.000 0.990 275 V HN 0.678 nan 8.190 nan 0.000 0.444 276 V N 2.541 122.412 119.914 -0.073 0.000 2.994 276 V HA 0.837 4.958 4.120 0.002 0.000 0.318 276 V C -0.090 175.888 176.094 -0.193 0.000 1.085 276 V CA -0.362 61.830 62.300 -0.180 0.000 0.998 276 V CB 2.134 33.785 31.823 -0.287 0.000 1.063 276 V HN 0.693 nan 8.190 nan 0.000 0.447 277 T N 2.418 116.807 114.554 -0.276 0.000 2.863 277 T HA 0.710 5.061 4.350 0.002 0.000 0.285 277 T C -1.076 173.424 174.700 -0.333 0.000 1.009 277 T CA 0.060 62.049 62.100 -0.185 0.000 0.989 277 T CB 1.229 70.045 68.868 -0.086 0.000 1.004 277 T HN 0.513 nan 8.240 nan 0.000 0.455 278 F N 1.795 121.752 119.950 0.011 0.000 2.411 278 F HA 0.653 5.180 4.527 0.001 0.000 0.352 278 F C 0.487 176.282 175.800 -0.008 0.000 1.123 278 F CA -0.895 57.110 58.000 0.008 0.000 1.044 278 F CB 1.214 40.226 39.000 0.021 0.000 1.135 278 F HN 0.614 nan 8.300 nan 0.000 0.461 279 A N 5.464 128.355 122.820 0.118 0.000 2.303 279 A HA 0.692 5.013 4.320 0.002 0.000 0.320 279 A C -2.216 175.408 177.584 0.067 0.000 1.192 279 A CA -1.418 50.659 52.037 0.066 0.000 0.821 279 A CB 1.122 20.121 19.000 -0.002 0.000 1.188 279 A HN 0.495 nan 8.150 nan 0.000 0.492 280 P HA 0.145 nan 4.420 nan 0.000 0.260 280 P C 1.284 178.610 177.300 0.042 0.000 1.222 280 P CA 0.906 64.031 63.100 0.042 0.000 0.843 280 P CB 0.619 32.341 31.700 0.036 0.000 1.159 281 A N 0.931 123.783 122.820 0.053 0.000 1.902 281 A HA 0.214 4.535 4.320 0.002 0.000 0.217 281 A C 1.867 179.482 177.584 0.052 0.000 1.181 281 A CA 2.028 54.092 52.037 0.045 0.000 0.623 281 A CB -1.733 17.291 19.000 0.040 0.000 0.818 281 A HN 0.264 nan 8.150 nan 0.000 0.443 282 G N -2.196 106.649 108.800 0.075 0.000 2.132 282 G HA2 -0.146 3.815 3.960 0.002 0.000 0.234 282 G HA3 -0.146 3.815 3.960 0.002 0.000 0.234 282 G C 0.100 175.051 174.900 0.085 0.000 0.989 282 G CA 0.049 45.188 45.100 0.065 0.000 0.676 282 G HN 0.910 nan 8.290 nan 0.000 0.522 283 V N 1.167 121.161 119.914 0.133 0.000 2.614 283 V HA 0.553 4.674 4.120 0.002 0.000 0.291 283 V C 0.870 177.091 176.094 0.212 0.000 1.049 283 V CA 0.678 63.068 62.300 0.150 0.000 1.038 283 V CB 1.404 33.309 31.823 0.138 0.000 0.980 283 V HN 0.352 nan 8.190 nan 0.000 0.481 284 T N 3.575 118.214 114.554 0.142 0.000 2.856 284 T HA 0.694 5.045 4.350 0.002 0.000 0.283 284 T C -0.184 174.593 174.700 0.128 0.000 1.008 284 T CA -0.381 61.788 62.100 0.117 0.000 0.997 284 T CB 1.846 70.746 68.868 0.054 0.000 0.992 284 T HN 0.908 nan 8.240 nan 0.000 0.454 285 T N 0.769 115.401 114.554 0.129 0.000 2.700 285 T HA 0.346 4.697 4.350 0.002 0.000 0.307 285 T C -1.935 172.828 174.700 0.105 0.000 1.580 285 T CA -0.701 61.475 62.100 0.127 0.000 0.992 285 T CB 1.733 70.714 68.868 0.188 0.000 1.577 285 T HN 0.673 nan 8.240 nan 0.000 0.496 286 E N 1.267 121.523 120.200 0.093 0.000 2.266 286 E HA 0.553 4.905 4.350 0.002 0.000 0.277 286 E C -0.689 175.980 176.600 0.114 0.000 1.018 286 E CA -0.643 55.803 56.400 0.076 0.000 0.840 286 E CB 1.220 30.952 29.700 0.053 0.000 1.082 286 E HN 0.437 nan 8.360 nan 0.000 0.395 287 V N 6.222 126.197 119.914 0.101 0.000 2.439 287 V HA -0.003 4.118 4.120 0.002 0.000 0.271 287 V C 1.053 177.213 176.094 0.110 0.000 1.040 287 V CA -0.071 62.319 62.300 0.150 0.000 1.002 287 V CB 0.857 32.722 31.823 0.071 0.000 1.000 287 V HN 0.684 nan 8.190 nan 0.000 0.477 288 K N 2.992 123.468 120.400 0.126 0.000 2.067 288 K HA 0.119 4.440 4.320 0.002 0.000 0.203 288 K C 0.798 177.443 176.600 0.075 0.000 1.048 288 K CA 0.966 57.303 56.287 0.082 0.000 0.954 288 K CB 0.076 32.618 32.500 0.070 0.000 0.737 288 K HN 0.817 nan 8.250 nan 0.000 0.444 289 S N -1.076 114.684 115.700 0.100 0.000 2.565 289 S HA 0.553 5.024 4.470 0.002 0.000 0.269 289 S C -0.950 173.724 174.600 0.123 0.000 1.153 289 S CA -1.046 57.204 58.200 0.083 0.000 0.835 289 S CB 1.954 65.189 63.200 0.059 0.000 1.122 289 S HN -0.184 nan 8.310 nan 0.000 0.462 290 V N 1.422 121.391 119.914 0.092 0.000 2.588 290 V HA 0.645 4.766 4.120 0.002 0.000 0.304 290 V C -0.548 175.592 176.094 0.077 0.000 1.042 290 V CA -0.432 61.933 62.300 0.108 0.000 0.877 290 V CB 1.527 33.381 31.823 0.053 0.000 0.996 290 V HN 0.978 nan 8.190 nan 0.000 0.425 291 E N 3.804 124.057 120.200 0.088 0.000 2.343 291 E HA 0.734 5.085 4.350 0.002 0.000 0.270 291 E C -1.080 175.555 176.600 0.059 0.000 0.895 291 E CA -0.902 55.533 56.400 0.060 0.000 0.767 291 E CB 3.160 32.886 29.700 0.044 0.000 1.248 291 E HN 0.629 nan 8.360 nan 0.000 0.440 292 M N 2.608 122.241 119.600 0.055 0.000 2.238 292 M HA 0.228 4.709 4.480 0.002 0.000 0.278 292 M C -0.549 175.817 176.300 0.110 0.000 1.040 292 M CA -0.159 55.179 55.300 0.064 0.000 0.969 292 M CB 1.035 33.669 32.600 0.057 0.000 1.694 292 M HN 0.812 nan 8.290 nan 0.000 0.472 293 H N 2.034 121.059 119.070 -0.074 0.000 1.452 293 H HA -0.280 4.277 4.556 0.001 0.000 0.090 293 H C -0.200 175.010 175.328 -0.196 0.000 0.648 293 H CA 2.750 58.703 56.048 -0.157 0.000 1.901 293 H CB -0.490 29.220 29.762 -0.086 0.000 2.257 293 H HN 0.876 nan 8.280 nan 0.000 0.961 294 H N 1.654 120.676 119.070 -0.080 0.000 2.595 294 H HA 0.221 4.778 4.556 0.001 0.000 0.265 294 H C 0.243 175.542 175.328 -0.048 0.000 0.953 294 H CA 0.624 56.612 56.048 -0.101 0.000 1.197 294 H CB 0.419 30.060 29.762 -0.201 0.000 1.438 294 H HN 0.410 nan 8.280 nan 0.000 0.531 295 E N 1.760 122.009 120.200 0.082 0.000 2.343 295 E HA 0.144 4.495 4.350 0.002 0.000 0.269 295 E C -0.021 176.607 176.600 0.046 0.000 1.047 295 E CA -0.317 56.115 56.400 0.053 0.000 0.874 295 E CB 1.665 31.391 29.700 0.042 0.000 1.033 295 E HN 0.193 nan 8.360 nan 0.000 0.409 296 Q N 2.586 122.407 119.800 0.035 0.000 2.243 296 Q HA 0.341 4.682 4.340 0.002 0.000 0.252 296 Q C -1.215 174.801 176.000 0.026 0.000 0.909 296 Q CA -0.395 55.427 55.803 0.032 0.000 0.922 296 Q CB 0.707 29.461 28.738 0.026 0.000 1.215 296 Q HN 0.450 nan 8.270 nan 0.000 0.427 297 L N 2.899 124.138 121.223 0.026 0.000 2.330 297 L HA 0.323 4.664 4.340 0.002 0.000 0.271 297 L C 1.009 177.884 176.870 0.008 0.000 1.013 297 L CA -0.485 54.365 54.840 0.016 0.000 0.816 297 L CB 1.721 43.787 42.059 0.013 0.000 1.287 297 L HN 0.864 nan 8.230 nan 0.000 0.435 298 E N 1.070 121.271 120.200 0.002 0.000 2.250 298 E HA -0.019 4.332 4.350 0.002 0.000 0.192 298 E C -0.127 176.464 176.600 -0.015 0.000 0.986 298 E CA 0.108 56.505 56.400 -0.004 0.000 0.849 298 E CB 0.381 30.078 29.700 -0.004 0.000 0.797 298 E HN 0.646 nan 8.360 nan 0.000 0.482 299 Q N -0.338 119.451 119.800 -0.018 0.000 2.426 299 Q HA 0.536 4.877 4.340 0.002 0.000 0.278 299 Q C -1.065 174.914 176.000 -0.035 0.000 1.007 299 Q CA -0.995 54.788 55.803 -0.034 0.000 0.850 299 Q CB 1.563 30.280 28.738 -0.036 0.000 1.427 299 Q HN 0.091 nan 8.270 nan 0.000 0.391 300 G N 1.178 109.945 108.800 -0.055 0.000 2.370 300 G HA2 0.556 4.517 3.960 0.002 0.000 0.317 300 G HA3 0.556 4.517 3.960 0.002 0.000 0.317 300 G C -0.162 174.700 174.900 -0.064 0.000 1.162 300 G CA -0.386 44.682 45.100 -0.053 0.000 0.922 300 G HN 0.729 nan 8.290 nan 0.000 0.454 301 V N 0.538 120.420 119.914 -0.053 0.000 3.093 301 V HA 0.765 4.886 4.120 0.002 0.000 0.320 301 V C -2.536 173.524 176.094 -0.057 0.000 1.093 301 V CA -3.089 59.178 62.300 -0.055 0.000 1.016 301 V CB 1.862 33.656 31.823 -0.048 0.000 1.096 301 V HN 0.462 nan 8.190 nan 0.000 0.452 302 P HA 0.255 nan 4.420 nan 0.000 0.260 302 P C 0.916 178.183 177.300 -0.055 0.000 1.172 302 P CA 2.073 65.142 63.100 -0.052 0.000 0.760 302 P CB 0.363 32.035 31.700 -0.046 0.000 0.773 303 G N 2.320 111.091 108.800 -0.048 0.000 2.232 303 G HA2 -0.175 3.786 3.960 0.002 0.000 0.226 303 G HA3 -0.175 3.786 3.960 0.002 0.000 0.226 303 G C -0.169 174.706 174.900 -0.042 0.000 0.996 303 G CA -0.400 44.672 45.100 -0.048 0.000 0.626 303 G HN 0.498 nan 8.290 nan 0.000 0.509 304 D N 0.904 121.281 120.400 -0.040 0.000 2.351 304 D HA 0.397 5.038 4.640 0.002 0.000 0.251 304 D C 0.129 176.424 176.300 -0.008 0.000 1.137 304 D CA -0.033 53.952 54.000 -0.026 0.000 0.879 304 D CB 0.874 41.660 40.800 -0.024 0.000 1.181 304 D HN 0.239 nan 8.370 nan 0.000 0.448 305 N N 1.352 120.053 118.700 0.001 0.000 2.500 305 N HA 0.286 5.027 4.740 0.002 0.000 0.236 305 N C -0.871 174.664 175.510 0.041 0.000 1.022 305 N CA -0.465 52.597 53.050 0.021 0.000 0.935 305 N CB 0.613 39.105 38.487 0.009 0.000 1.147 305 N HN 0.171 nan 8.380 nan 0.000 0.512 306 V N 0.312 120.272 119.914 0.077 0.000 2.919 306 V HA 0.943 5.064 4.120 0.002 0.000 0.316 306 V C 0.593 176.804 176.094 0.196 0.000 1.077 306 V CA -0.959 61.407 62.300 0.110 0.000 0.977 306 V CB 1.508 33.386 31.823 0.092 0.000 1.039 306 V HN 0.423 nan 8.190 nan 0.000 0.441 307 G N 2.382 111.285 108.800 0.172 0.000 2.400 307 G HA2 0.781 4.742 3.960 0.002 0.000 0.333 307 G HA3 0.781 4.742 3.960 0.002 0.000 0.333 307 G C -1.190 173.885 174.900 0.292 0.000 1.143 307 G CA -0.578 44.627 45.100 0.174 0.000 0.914 307 G HN 1.426 nan 8.290 nan 0.000 0.480 308 F N -0.389 119.594 119.950 0.055 0.000 2.619 308 F HA 0.559 5.086 4.527 0.000 0.000 0.308 308 F C -0.989 174.852 175.800 0.068 0.000 1.097 308 F CA -1.821 56.212 58.000 0.054 0.000 0.953 308 F CB 1.601 40.634 39.000 0.055 0.000 1.287 308 F HN 0.464 nan 8.300 nan 0.000 0.446 309 N N 2.183 120.958 118.700 0.125 0.000 2.400 309 N HA 0.685 5.426 4.740 0.002 0.000 0.288 309 N C -1.556 174.006 175.510 0.085 0.000 1.024 309 N CA -0.620 52.447 53.050 0.029 0.000 0.894 309 N CB 2.089 40.597 38.487 0.036 0.000 1.173 309 N HN 0.790 nan 8.380 nan 0.000 0.487 310 V N 0.360 120.296 119.914 0.037 0.000 2.823 310 V HA 0.642 4.763 4.120 0.002 0.000 0.312 310 V C -0.785 175.334 176.094 0.042 0.000 1.072 310 V CA -0.990 61.366 62.300 0.094 0.000 0.937 310 V CB 1.788 33.715 31.823 0.173 0.000 1.013 310 V HN 0.498 nan 8.190 nan 0.000 0.430 311 K N 1.688 122.120 120.400 0.054 0.000 2.139 311 K HA 0.518 4.839 4.320 0.002 0.000 0.243 311 K C 0.124 176.739 176.600 0.025 0.000 0.983 311 K CA -0.658 55.646 56.287 0.028 0.000 0.890 311 K CB 0.614 33.131 32.500 0.028 0.000 1.090 311 K HN 0.894 nan 8.250 nan 0.000 0.445 312 N N -0.452 118.252 118.700 0.007 0.000 2.725 312 N HA -0.158 4.583 4.740 0.002 0.000 0.251 312 N C -1.229 174.276 175.510 -0.007 0.000 1.031 312 N CA 0.614 53.665 53.050 0.002 0.000 0.720 312 N CB -1.150 37.345 38.487 0.012 0.000 0.930 312 N HN 0.249 nan 8.380 nan 0.000 0.543 313 V N -0.108 119.785 119.914 -0.035 0.000 2.567 313 V HA 0.413 4.534 4.120 0.002 0.000 0.298 313 V C 0.452 176.485 176.094 -0.100 0.000 1.047 313 V CA -0.922 61.329 62.300 -0.082 0.000 0.880 313 V CB 2.013 33.747 31.823 -0.148 0.000 1.009 313 V HN 0.354 nan 8.190 nan 0.000 0.429 314 S N 3.139 118.782 115.700 -0.095 0.000 2.632 314 S HA 0.402 4.873 4.470 0.002 0.000 0.267 314 S C 1.311 175.838 174.600 -0.122 0.000 1.276 314 S CA -0.022 58.125 58.200 -0.088 0.000 0.998 314 S CB 1.691 64.851 63.200 -0.066 0.000 0.953 314 S HN 1.272 nan 8.310 nan 0.000 0.547 315 V N -0.422 119.426 119.914 -0.110 0.000 2.759 315 V HA -0.018 4.103 4.120 0.002 0.000 0.256 315 V C 2.240 178.260 176.094 -0.123 0.000 1.080 315 V CA 1.756 63.977 62.300 -0.131 0.000 1.101 315 V CB -1.297 30.460 31.823 -0.110 0.000 0.698 315 V HN 0.966 nan 8.190 nan 0.000 0.477 316 K N 1.264 121.606 120.400 -0.097 0.000 2.288 316 K HA -0.115 4.206 4.320 0.002 0.000 0.201 316 K C 2.118 178.666 176.600 -0.086 0.000 1.048 316 K CA 1.374 57.612 56.287 -0.081 0.000 0.956 316 K CB 0.012 32.476 32.500 -0.060 0.000 0.746 316 K HN 0.858 nan 8.250 nan 0.000 0.461 317 E N 0.530 120.666 120.200 -0.106 0.000 2.472 317 E HA 0.035 4.386 4.350 0.002 0.000 0.196 317 E C 0.520 177.038 176.600 -0.136 0.000 1.033 317 E CA 0.000 56.340 56.400 -0.101 0.000 0.886 317 E CB -0.061 29.587 29.700 -0.086 0.000 0.944 317 E HN 0.347 nan 8.360 nan 0.000 0.492 318 I N -0.895 119.557 120.570 -0.196 0.000 2.689 318 I HA 0.626 4.798 4.170 0.002 0.000 0.299 318 I C -0.632 175.383 176.117 -0.170 0.000 1.059 318 I CA -1.515 59.641 61.300 -0.239 0.000 1.055 318 I CB 2.174 39.861 38.000 -0.521 0.000 1.243 318 I HN -0.082 nan 8.210 nan 0.000 0.425 319 R N 2.888 123.324 120.500 -0.106 0.000 2.766 319 R HA 0.509 4.850 4.340 0.002 0.000 0.270 319 R C -1.010 175.268 176.300 -0.038 0.000 1.035 319 R CA -1.146 54.905 56.100 -0.082 0.000 0.911 319 R CB 1.210 31.472 30.300 -0.063 0.000 1.243 319 R HN 0.767 nan 8.270 nan 0.000 0.460 320 R N 0.063 120.537 120.500 -0.044 0.000 2.537 320 R HA 0.149 4.490 4.340 0.002 0.000 0.281 320 R C 0.485 176.801 176.300 0.026 0.000 0.988 320 R CA 2.259 58.352 56.100 -0.010 0.000 1.077 320 R CB -0.047 30.232 30.300 -0.035 0.000 0.932 320 R HN 0.954 nan 8.270 nan 0.000 0.409 321 G N 2.749 111.594 108.800 0.075 0.000 2.254 321 G HA2 -0.291 3.670 3.960 0.002 0.000 0.225 321 G HA3 -0.291 3.670 3.960 0.002 0.000 0.225 321 G C -0.062 174.942 174.900 0.174 0.000 1.003 321 G CA 0.155 45.325 45.100 0.116 0.000 0.622 321 G HN 0.707 nan 8.290 nan 0.000 0.507 322 N N -0.356 118.416 118.700 0.119 0.000 2.399 322 N HA 0.458 5.199 4.740 0.002 0.000 0.250 322 N C -0.512 175.074 175.510 0.126 0.000 1.272 322 N CA 0.263 53.390 53.050 0.128 0.000 0.928 322 N CB 1.396 39.959 38.487 0.127 0.000 1.158 322 N HN 0.122 nan 8.380 nan 0.000 0.463 323 V N 0.822 120.781 119.914 0.074 0.000 2.531 323 V HA 0.221 4.342 4.120 0.002 0.000 0.301 323 V C -0.323 175.744 176.094 -0.046 0.000 1.034 323 V CA -0.852 61.421 62.300 -0.044 0.000 0.865 323 V CB 1.388 33.090 31.823 -0.202 0.000 0.995 323 V HN 0.793 nan 8.190 nan 0.000 0.424 324 C N 4.679 123.930 119.300 -0.081 0.000 2.388 324 C HA 0.940 5.401 4.460 0.002 0.000 0.362 324 C C 0.786 175.591 174.990 -0.309 0.000 1.266 324 C CA 0.534 59.359 59.018 -0.320 0.000 2.028 324 C CB -0.329 27.245 27.740 -0.276 0.000 2.440 324 C HN 1.131 nan 8.230 nan 0.000 0.547 325 G N 3.559 112.158 108.800 -0.335 0.000 2.788 325 G HA2 0.445 4.406 3.960 0.002 0.000 0.293 325 G HA3 0.445 4.406 3.960 0.002 0.000 0.293 325 G C -1.814 172.942 174.900 -0.240 0.000 1.392 325 G CA -0.216 44.723 45.100 -0.268 0.000 0.810 325 G HN 0.668 nan 8.290 nan 0.000 0.508 326 D N 0.081 120.375 120.400 -0.176 0.000 2.277 326 D HA 0.471 5.112 4.640 0.002 0.000 0.249 326 D C 1.321 177.560 176.300 -0.102 0.000 1.134 326 D CA 0.211 54.130 54.000 -0.134 0.000 0.863 326 D CB 1.657 42.395 40.800 -0.102 0.000 1.143 326 D HN 0.423 nan 8.370 nan 0.000 0.458 327 A N 4.764 127.531 122.820 -0.088 0.000 2.121 327 A HA -0.125 4.196 4.320 0.002 0.000 0.218 327 A C 1.327 178.886 177.584 -0.041 0.000 1.154 327 A CA 0.971 52.973 52.037 -0.058 0.000 0.679 327 A CB -0.197 18.777 19.000 -0.042 0.000 0.795 327 A HN 0.601 nan 8.150 nan 0.000 0.458 328 K N -0.946 119.429 120.400 -0.041 0.000 2.726 328 K HA 0.238 4.559 4.320 0.002 0.000 0.209 328 K C -0.669 175.915 176.600 -0.026 0.000 1.082 328 K CA -0.310 55.960 56.287 -0.029 0.000 1.081 328 K CB -0.232 32.253 32.500 -0.025 0.000 0.830 328 K HN 0.131 nan 8.250 nan 0.000 0.470 329 N N 1.827 120.510 118.700 -0.028 0.000 3.151 329 N HA 0.023 4.764 4.740 0.002 0.000 0.219 329 N C -1.649 173.857 175.510 -0.007 0.000 1.434 329 N CA -0.101 52.940 53.050 -0.016 0.000 0.767 329 N CB 0.406 38.881 38.487 -0.020 0.000 1.564 329 N HN 0.340 nan 8.380 nan 0.000 0.612 330 D N 1.471 121.874 120.400 0.004 0.000 2.904 330 D HA -0.124 4.517 4.640 0.002 0.000 0.231 330 D C -2.223 174.063 176.300 -0.023 0.000 1.185 330 D CA 0.294 54.305 54.000 0.018 0.000 0.783 330 D CB 0.056 40.906 40.800 0.084 0.000 0.961 330 D HN 0.385 nan 8.370 nan 0.000 0.409 331 P HA 0.181 nan 4.420 nan 0.000 0.268 331 P C -2.424 174.823 177.300 -0.087 0.000 1.205 331 P CA -0.923 62.131 63.100 -0.076 0.000 0.771 331 P CB 0.206 31.872 31.700 -0.057 0.000 0.858 332 P HA 0.252 nan 4.420 nan 0.000 0.274 332 P C -0.573 176.682 177.300 -0.076 0.000 1.231 332 P CA 0.054 63.070 63.100 -0.141 0.000 0.790 332 P CB 1.072 32.655 31.700 -0.194 0.000 0.951 333 K N 0.297 120.663 120.400 -0.055 0.000 2.512 333 K HA 0.591 4.912 4.320 0.002 0.000 0.263 333 K C 0.189 176.785 176.600 -0.006 0.000 0.966 333 K CA -0.860 55.416 56.287 -0.019 0.000 0.851 333 K CB 2.005 34.502 32.500 -0.005 0.000 1.395 333 K HN 0.519 nan 8.250 nan 0.000 0.440 334 G N 0.153 108.960 108.800 0.012 0.000 2.634 334 G HA2 0.391 4.352 3.960 0.002 0.000 0.255 334 G HA3 0.391 4.352 3.960 0.002 0.000 0.255 334 G C -0.108 174.813 174.900 0.035 0.000 1.205 334 G CA -0.439 44.675 45.100 0.024 0.000 0.884 334 G HN 0.752 nan 8.290 nan 0.000 0.549 335 C N -1.439 117.895 119.300 0.055 0.000 2.779 335 C HA 0.848 5.309 4.460 0.002 0.000 0.314 335 C C 1.369 176.407 174.990 0.081 0.000 1.231 335 C CA -0.071 58.995 59.018 0.080 0.000 1.652 335 C CB 1.408 29.227 27.740 0.130 0.000 2.198 335 C HN 0.986 nan 8.230 nan 0.000 0.483 336 A N 1.396 124.260 122.820 0.074 0.000 2.030 336 A HA 0.556 4.877 4.320 0.002 0.000 0.215 336 A C 0.959 178.577 177.584 0.056 0.000 1.164 336 A CA 1.125 53.194 52.037 0.054 0.000 0.697 336 A CB -0.498 18.525 19.000 0.038 0.000 0.827 336 A HN 1.984 nan 8.150 nan 0.000 0.457 337 S N -2.020 113.733 115.700 0.089 0.000 2.627 337 S HA 0.643 5.114 4.470 0.002 0.000 0.268 337 S C -0.946 173.766 174.600 0.187 0.000 1.130 337 S CA -0.498 57.736 58.200 0.057 0.000 0.819 337 S CB 0.553 63.746 63.200 -0.012 0.000 1.100 337 S HN 1.201 nan 8.310 nan 0.000 0.465 338 F N -0.812 119.178 119.950 0.067 0.000 2.619 338 F HA 0.811 5.340 4.527 0.002 0.000 0.308 338 F C -1.361 174.529 175.800 0.150 0.000 1.097 338 F CA -0.983 57.065 58.000 0.080 0.000 0.953 338 F CB 1.109 40.136 39.000 0.044 0.000 1.287 338 F HN 0.504 nan 8.300 nan 0.000 0.446 339 N N 1.603 120.490 118.700 0.310 0.000 2.372 339 N HA 0.786 5.527 4.740 0.002 0.000 0.291 339 N C -1.166 174.557 175.510 0.355 0.000 1.024 339 N CA -0.580 52.612 53.050 0.237 0.000 0.873 339 N CB 2.041 40.605 38.487 0.128 0.000 1.206 339 N HN 1.049 nan 8.380 nan 0.000 0.486 340 A N 0.680 123.742 122.820 0.404 0.000 2.515 340 A HA 0.685 5.006 4.320 0.002 0.000 0.296 340 A C -0.550 177.185 177.584 0.252 0.000 1.094 340 A CA -0.636 51.636 52.037 0.391 0.000 0.718 340 A CB 0.993 20.387 19.000 0.657 0.000 1.307 340 A HN 0.414 nan 8.150 nan 0.000 0.408 341 T N 1.487 116.113 114.554 0.121 0.000 2.749 341 T HA 0.481 4.832 4.350 0.002 0.000 0.295 341 T C -0.289 174.426 174.700 0.025 0.000 0.936 341 T CA 0.028 62.159 62.100 0.052 0.000 1.060 341 T CB 0.381 69.240 68.868 -0.015 0.000 0.904 341 T HN 0.480 nan 8.240 nan 0.000 0.500 342 V N 5.463 125.431 119.914 0.090 0.000 2.459 342 V HA 0.436 4.558 4.120 0.002 0.000 0.295 342 V C -0.312 175.827 176.094 0.076 0.000 1.029 342 V CA -0.982 61.381 62.300 0.105 0.000 0.874 342 V CB 1.585 33.584 31.823 0.292 0.000 0.985 342 V HN 0.684 nan 8.190 nan 0.000 0.438 343 I N 5.237 125.826 120.570 0.031 0.000 2.339 343 I HA 0.353 4.524 4.170 0.002 0.000 0.290 343 I C 0.074 176.241 176.117 0.084 0.000 0.994 343 I CA -0.730 60.595 61.300 0.042 0.000 1.191 343 I CB 1.599 39.601 38.000 0.003 0.000 1.343 343 I HN 0.251 nan 8.210 nan 0.000 0.458 344 V N 7.317 127.300 119.914 0.115 0.000 2.461 344 V HA 0.310 4.431 4.120 0.002 0.000 0.275 344 V C 0.697 176.877 176.094 0.143 0.000 1.047 344 V CA -0.492 61.902 62.300 0.156 0.000 0.955 344 V CB 1.090 33.028 31.823 0.192 0.000 0.988 344 V HN 0.461 nan 8.190 nan 0.000 0.471 345 L N 3.572 124.885 121.223 0.151 0.000 2.469 345 L HA 0.435 4.776 4.340 0.002 0.000 0.253 345 L C 0.622 177.619 176.870 0.213 0.000 1.143 345 L CA -0.822 54.103 54.840 0.141 0.000 0.804 345 L CB 0.449 42.569 42.059 0.102 0.000 1.214 345 L HN 0.546 nan 8.230 nan 0.000 0.476 346 N N 1.413 120.200 118.700 0.146 0.000 2.483 346 N HA 0.140 4.881 4.740 0.002 0.000 0.264 346 N C -0.671 174.962 175.510 0.204 0.000 1.197 346 N CA 0.199 53.327 53.050 0.129 0.000 0.927 346 N CB 0.088 38.618 38.487 0.072 0.000 1.065 346 N HN 0.577 nan 8.380 nan 0.000 0.461 347 H N -0.176 118.909 119.070 0.024 0.000 3.024 347 H HA 0.292 4.849 4.556 0.002 0.000 0.324 347 H C -3.129 172.202 175.328 0.005 0.000 1.347 347 H CA -1.344 54.717 56.048 0.022 0.000 1.182 347 H CB 0.850 30.633 29.762 0.035 0.000 1.889 347 H HN 0.226 nan 8.280 nan 0.000 0.528 348 P HA 0.353 nan 4.420 nan 0.000 0.218 348 P C 0.040 177.248 177.300 -0.154 0.000 1.793 348 P CA 0.419 63.454 63.100 -0.107 0.000 0.941 348 P CB -0.212 31.481 31.700 -0.012 0.000 1.919 349 G N -0.105 108.446 108.800 -0.415 0.000 2.506 349 G HA2 0.379 4.340 3.960 0.002 0.000 0.292 349 G HA3 0.379 4.340 3.960 0.002 0.000 0.292 349 G C -2.139 172.553 174.900 -0.347 0.000 1.425 349 G CA -0.530 44.408 45.100 -0.271 0.000 0.788 349 G HN 0.186 nan 8.290 nan 0.000 0.490 350 Q N -0.710 118.971 119.800 -0.199 0.000 2.394 350 Q HA 0.624 4.965 4.340 0.002 0.000 0.273 350 Q C -0.902 174.979 176.000 -0.197 0.000 1.089 350 Q CA -0.778 54.938 55.803 -0.145 0.000 0.812 350 Q CB 2.902 31.544 28.738 -0.160 0.000 1.353 350 Q HN 0.471 nan 8.270 nan 0.000 0.438 351 I N 1.305 121.791 120.570 -0.141 0.000 2.354 351 I HA 0.352 4.523 4.170 0.002 0.000 0.292 351 I C -0.381 175.659 176.117 -0.129 0.000 0.989 351 I CA -0.209 60.890 61.300 -0.336 0.000 1.188 351 I CB 1.851 39.633 38.000 -0.363 0.000 1.342 351 I HN 0.441 nan 8.210 nan 0.000 0.457 352 S N 3.675 119.283 115.700 -0.153 0.000 2.648 352 S HA 0.701 5.172 4.470 0.002 0.000 0.305 352 S C -0.076 174.534 174.600 0.017 0.000 1.094 352 S CA -0.741 57.452 58.200 -0.011 0.000 0.983 352 S CB 1.911 65.107 63.200 -0.007 0.000 1.101 352 S HN 0.711 nan 8.310 nan 0.000 0.514 353 A N 0.364 123.220 122.820 0.060 0.000 2.540 353 A HA 0.499 4.820 4.320 0.002 0.000 0.239 353 A C 1.452 179.079 177.584 0.072 0.000 1.061 353 A CA 0.643 52.727 52.037 0.078 0.000 0.758 353 A CB -1.074 17.959 19.000 0.055 0.000 0.991 353 A HN 1.854 nan 8.150 nan 0.000 0.502 354 G N 0.098 108.955 108.800 0.095 0.000 2.254 354 G HA2 -0.237 3.724 3.960 0.002 0.000 0.225 354 G HA3 -0.237 3.724 3.960 0.002 0.000 0.225 354 G C 0.251 175.226 174.900 0.124 0.000 1.003 354 G CA 0.300 45.450 45.100 0.083 0.000 0.622 354 G HN 1.604 nan 8.290 nan 0.000 0.507 355 Y N 2.152 122.424 120.300 -0.047 0.000 2.712 355 Y HA 0.444 4.995 4.550 0.002 0.000 0.333 355 Y C 0.731 176.644 175.900 0.022 0.000 1.225 355 Y CA 0.371 58.400 58.100 -0.118 0.000 1.499 355 Y CB 1.127 39.345 38.460 -0.405 0.000 1.288 355 Y HN 0.290 nan 8.280 nan 0.000 0.575 356 S N 8.096 123.640 115.700 -0.261 0.000 2.359 356 S HA 0.374 4.845 4.470 0.002 0.000 0.148 356 S C -2.789 171.645 174.600 -0.278 0.000 1.610 356 S CA -1.102 56.997 58.200 -0.169 0.000 1.274 356 S CB -0.249 62.922 63.200 -0.048 0.000 1.380 356 S HN 0.642 nan 8.310 nan 0.000 0.380 357 P HA 0.386 nan 4.420 nan 0.000 0.279 357 P C -0.382 176.822 177.300 -0.160 0.000 1.276 357 P CA -0.499 62.406 63.100 -0.326 0.000 0.801 357 P CB 0.746 32.190 31.700 -0.426 0.000 1.127 358 V N 0.912 120.735 119.914 -0.152 0.000 2.614 358 V HA 0.081 4.202 4.120 0.002 0.000 0.291 358 V C 0.542 176.547 176.094 -0.149 0.000 1.049 358 V CA -0.049 62.122 62.300 -0.215 0.000 1.038 358 V CB 0.365 31.984 31.823 -0.340 0.000 0.980 358 V HN 0.314 nan 8.190 nan 0.000 0.481 359 L N 4.506 125.617 121.223 -0.187 0.000 2.317 359 L HA 0.501 4.842 4.340 0.002 0.000 0.281 359 L C -0.001 176.788 176.870 -0.134 0.000 1.024 359 L CA 0.095 54.846 54.840 -0.147 0.000 0.810 359 L CB 1.565 43.423 42.059 -0.335 0.000 1.240 359 L HN 0.569 nan 8.230 nan 0.000 0.427 360 D N 2.000 122.390 120.400 -0.017 0.000 2.280 360 D HA 0.281 4.922 4.640 0.002 0.000 0.236 360 D C -1.042 175.247 176.300 -0.018 0.000 1.082 360 D CA -0.007 53.998 54.000 0.009 0.000 0.834 360 D CB 1.893 42.741 40.800 0.080 0.000 1.100 360 D HN 0.417 nan 8.370 nan 0.000 0.486 361 C N 6.323 125.532 119.300 -0.151 0.000 2.446 361 C HA 0.300 4.761 4.460 0.002 0.000 0.329 361 C C 0.895 175.609 174.990 -0.461 0.000 1.166 361 C CA -0.240 58.662 59.018 -0.193 0.000 1.341 361 C CB -0.568 27.019 27.740 -0.256 0.000 1.970 361 C HN 1.006 nan 8.230 nan 0.000 0.452 362 H N 2.697 121.771 119.070 0.007 0.000 1.452 362 H HA -0.305 4.253 4.556 0.002 0.000 0.090 362 H C 0.709 176.039 175.328 0.003 0.000 0.985 362 H CA 2.094 58.141 56.048 -0.002 0.000 1.901 362 H CB -1.946 27.805 29.762 -0.018 0.000 2.257 362 H HN 0.819 nan 8.280 nan 0.000 0.961 363 T N -0.405 114.224 114.554 0.124 0.000 3.086 363 T HA 0.703 5.054 4.350 0.002 0.000 0.250 363 T C 0.864 175.540 174.700 -0.042 0.000 1.074 363 T CA 0.306 62.440 62.100 0.055 0.000 0.988 363 T CB -0.080 68.862 68.868 0.125 0.000 0.988 363 T HN 0.843 nan 8.240 nan 0.000 0.530 364 A N 1.535 124.197 122.820 -0.263 0.000 2.354 364 A HA 0.506 4.827 4.320 0.002 0.000 0.269 364 A C -0.258 177.281 177.584 -0.075 0.000 1.109 364 A CA -0.622 51.306 52.037 -0.181 0.000 0.800 364 A CB 0.213 19.030 19.000 -0.306 0.000 1.045 364 A HN 0.661 nan 8.150 nan 0.000 0.489 365 H N 2.524 121.523 119.070 -0.119 0.000 2.917 365 H HA 0.549 5.106 4.556 0.002 0.000 0.279 365 H C -1.855 173.430 175.328 -0.071 0.000 1.211 365 H CA -0.206 55.789 56.048 -0.088 0.000 1.534 365 H CB 0.267 29.992 29.762 -0.061 0.000 1.581 365 H HN 0.568 nan 8.280 nan 0.000 0.510 366 I N 3.012 123.442 120.570 -0.233 0.000 2.619 366 I HA 0.366 4.537 4.170 0.002 0.000 0.292 366 I C -0.008 175.994 176.117 -0.191 0.000 1.100 366 I CA -0.903 60.294 61.300 -0.172 0.000 1.043 366 I CB 2.064 40.006 38.000 -0.097 0.000 1.239 366 I HN 0.539 nan 8.210 nan 0.000 0.420 367 A N 4.736 127.465 122.820 -0.151 0.000 2.401 367 A HA 0.560 4.881 4.320 0.002 0.000 0.259 367 A C -0.618 176.922 177.584 -0.073 0.000 1.103 367 A CA -0.042 51.921 52.037 -0.122 0.000 0.789 367 A CB 0.094 19.035 19.000 -0.098 0.000 1.035 367 A HN 0.788 nan 8.150 nan 0.000 0.491 368 C N 1.924 121.198 119.300 -0.043 0.000 2.547 368 C HA 0.610 5.071 4.460 0.002 0.000 0.313 368 C C 0.473 175.521 174.990 0.097 0.000 1.191 368 C CA -0.713 58.310 59.018 0.007 0.000 1.474 368 C CB 1.251 28.973 27.740 -0.030 0.000 2.081 368 C HN 1.037 nan 8.230 nan 0.000 0.476 369 R N 1.383 121.917 120.500 0.057 0.000 2.390 369 R HA 0.359 4.700 4.340 0.002 0.000 0.291 369 R C -1.083 175.239 176.300 0.037 0.000 1.070 369 R CA -0.278 55.870 56.100 0.081 0.000 1.014 369 R CB 0.330 30.641 30.300 0.019 0.000 1.007 369 R HN 0.599 nan 8.270 nan 0.000 0.466 370 F N 4.186 124.033 119.950 -0.172 0.000 2.619 370 F HA 0.038 4.566 4.527 0.002 0.000 0.350 370 F C 1.122 176.780 175.800 -0.235 0.000 1.259 370 F CA -0.195 57.582 58.000 -0.372 0.000 1.204 370 F CB 0.315 39.216 39.000 -0.164 0.000 1.556 370 F HN 0.715 nan 8.300 nan 0.000 0.650 371 D N 1.408 121.713 120.400 -0.158 0.000 2.144 371 D HA -0.088 4.553 4.640 0.002 0.000 0.200 371 D C 0.108 176.378 176.300 -0.050 0.000 0.978 371 D CA 1.416 55.369 54.000 -0.079 0.000 0.833 371 D CB 0.395 41.133 40.800 -0.104 0.000 0.961 371 D HN 0.513 nan 8.370 nan 0.000 0.470 372 E N -0.688 119.462 120.200 -0.084 0.000 2.343 372 E HA 0.292 4.643 4.350 0.002 0.000 0.278 372 E C -1.013 175.575 176.600 -0.021 0.000 0.910 372 E CA -0.600 55.788 56.400 -0.019 0.000 0.757 372 E CB 2.203 31.905 29.700 0.004 0.000 1.218 372 E HN 0.009 nan 8.360 nan 0.000 0.435 373 L N 4.453 125.702 121.223 0.044 0.000 2.282 373 L HA 0.275 4.616 4.340 0.002 0.000 0.287 373 L C 1.099 177.995 176.870 0.043 0.000 1.075 373 L CA -0.111 54.753 54.840 0.040 0.000 0.839 373 L CB 0.170 42.265 42.059 0.061 0.000 1.219 373 L HN 0.541 nan 8.230 nan 0.000 0.434 374 L N 1.816 123.032 121.223 -0.012 0.000 2.162 374 L HA 0.119 4.460 4.340 0.002 0.000 0.205 374 L C 0.581 177.320 176.870 -0.218 0.000 1.086 374 L CA 1.085 55.876 54.840 -0.081 0.000 0.778 374 L CB 0.109 42.136 42.059 -0.054 0.000 0.928 374 L HN 0.647 nan 8.230 nan 0.000 0.446 375 E N -1.011 119.117 120.200 -0.120 0.000 2.413 375 E HA 0.344 4.695 4.350 0.002 0.000 0.277 375 E C -1.173 175.385 176.600 -0.071 0.000 0.958 375 E CA -0.764 55.564 56.400 -0.121 0.000 0.779 375 E CB 2.667 32.313 29.700 -0.091 0.000 1.278 375 E HN -0.114 nan 8.360 nan 0.000 0.456 376 K N 1.620 121.976 120.400 -0.073 0.000 2.221 376 K HA 0.407 4.728 4.320 0.002 0.000 0.258 376 K C -1.042 175.531 176.600 -0.045 0.000 0.944 376 K CA -0.507 55.747 56.287 -0.056 0.000 0.823 376 K CB 0.926 33.381 32.500 -0.075 0.000 1.113 376 K HN 0.420 nan 8.250 nan 0.000 0.431 377 N N 2.006 120.689 118.700 -0.028 0.000 2.312 377 N HA 0.083 4.824 4.740 0.002 0.000 0.296 377 N C -1.584 173.917 175.510 -0.016 0.000 1.193 377 N CA -0.692 52.345 53.050 -0.022 0.000 0.773 377 N CB 1.811 40.289 38.487 -0.014 0.000 1.435 377 N HN 0.670 nan 8.380 nan 0.000 0.484 378 D N 0.444 120.836 120.400 -0.014 0.000 2.371 378 D HA 0.046 4.687 4.640 0.002 0.000 0.256 378 D C 1.290 177.588 176.300 -0.003 0.000 1.193 378 D CA -0.039 53.954 54.000 -0.011 0.000 0.881 378 D CB 1.025 41.819 40.800 -0.010 0.000 1.143 378 D HN 0.387 nan 8.370 nan 0.000 0.473 379 R N 3.437 123.936 120.500 -0.001 0.000 2.080 379 R HA -0.149 4.192 4.340 0.002 0.000 0.236 379 R C 1.817 178.139 176.300 0.036 0.000 1.137 379 R CA 1.365 57.472 56.100 0.012 0.000 0.943 379 R CB 0.113 30.418 30.300 0.009 0.000 0.846 379 R HN 0.516 nan 8.270 nan 0.000 0.431 380 R N -0.358 120.157 120.500 0.025 0.000 2.075 380 R HA -0.057 4.284 4.340 0.002 0.000 0.232 380 R C 2.424 178.760 176.300 0.060 0.000 1.126 380 R CA 1.762 57.898 56.100 0.060 0.000 0.963 380 R CB -0.097 30.196 30.300 -0.013 0.000 0.858 380 R HN 0.348 nan 8.270 nan 0.000 0.435 381 S N -1.452 114.264 115.700 0.027 0.000 2.486 381 S HA 0.138 4.609 4.470 0.002 0.000 0.220 381 S C 1.534 176.141 174.600 0.013 0.000 1.011 381 S CA 0.470 58.682 58.200 0.021 0.000 0.921 381 S CB 0.896 64.103 63.200 0.010 0.000 0.785 381 S HN 0.488 nan 8.310 nan 0.000 0.517 382 G N 1.539 110.344 108.800 0.008 0.000 2.176 382 G HA2 -0.321 3.640 3.960 0.002 0.000 0.253 382 G HA3 -0.321 3.640 3.960 0.002 0.000 0.253 382 G C 0.023 174.920 174.900 -0.005 0.000 0.979 382 G CA 0.337 45.437 45.100 -0.000 0.000 0.641 382 G HN 0.795 nan 8.290 nan 0.000 0.530 383 K N 1.162 121.559 120.400 -0.005 0.000 2.448 383 K HA 0.258 4.579 4.320 0.002 0.000 0.278 383 K C 0.755 177.345 176.600 -0.016 0.000 1.009 383 K CA -0.099 56.182 56.287 -0.009 0.000 0.995 383 K CB 0.277 32.772 32.500 -0.008 0.000 0.917 383 K HN 0.263 nan 8.250 nan 0.000 0.481 384 K N 4.835 125.222 120.400 -0.021 0.000 2.416 384 K HA 0.014 4.335 4.320 0.002 0.000 0.283 384 K C 0.518 177.098 176.600 -0.033 0.000 1.037 384 K CA -0.037 56.231 56.287 -0.032 0.000 0.995 384 K CB 0.444 32.920 32.500 -0.040 0.000 0.938 384 K HN 0.658 nan 8.250 nan 0.000 0.475 385 L N 3.197 124.397 121.223 -0.039 0.000 2.357 385 L HA 0.107 4.448 4.340 0.002 0.000 0.211 385 L C 0.474 177.317 176.870 -0.045 0.000 1.075 385 L CA 0.350 55.167 54.840 -0.038 0.000 0.830 385 L CB 0.042 42.077 42.059 -0.040 0.000 0.996 385 L HN 0.757 nan 8.230 nan 0.000 0.467 386 E N -1.338 118.826 120.200 -0.060 0.000 2.390 386 E HA 0.228 4.579 4.350 0.002 0.000 0.280 386 E C -1.713 174.826 176.600 -0.101 0.000 0.992 386 E CA -0.848 55.512 56.400 -0.066 0.000 0.790 386 E CB 1.614 31.276 29.700 -0.063 0.000 1.248 386 E HN -0.168 nan 8.360 nan 0.000 0.447 387 D N 1.405 121.739 120.400 -0.110 0.000 2.210 387 D HA 0.208 4.849 4.640 0.002 0.000 0.249 387 D C -0.601 175.595 176.300 -0.173 0.000 1.062 387 D CA -0.081 53.770 54.000 -0.247 0.000 0.891 387 D CB 0.605 41.271 40.800 -0.223 0.000 1.186 387 D HN 0.628 nan 8.370 nan 0.000 0.432 388 H N -0.831 118.223 119.070 -0.026 0.000 2.591 388 H HA -0.127 4.430 4.556 0.002 0.000 0.325 388 H C -2.147 173.157 175.328 -0.041 0.000 1.096 388 H CA -0.354 55.678 56.048 -0.027 0.000 1.108 388 H CB -1.432 28.319 29.762 -0.018 0.000 1.590 388 H HN 0.218 nan 8.280 nan 0.000 0.399 389 P HA -0.040 nan 4.420 nan 0.000 0.267 389 P C 0.537 177.812 177.300 -0.042 0.000 1.200 389 P CA -0.169 62.885 63.100 -0.076 0.000 0.772 389 P CB 1.048 32.666 31.700 -0.138 0.000 0.855 390 K N 1.536 121.891 120.400 -0.075 0.000 2.365 390 K HA 0.132 4.453 4.320 0.002 0.000 0.197 390 K C 0.721 177.426 176.600 0.176 0.000 1.042 390 K CA 0.704 57.033 56.287 0.070 0.000 0.987 390 K CB -0.463 32.130 32.500 0.154 0.000 0.779 390 K HN 0.653 nan 8.250 nan 0.000 0.484 391 F N -2.235 117.714 119.950 -0.001 0.000 2.741 391 F HA 0.507 5.035 4.527 0.002 0.000 0.311 391 F C -1.531 174.264 175.800 -0.008 0.000 1.149 391 F CA -1.572 56.416 58.000 -0.020 0.000 0.930 391 F CB 0.843 39.817 39.000 -0.042 0.000 1.312 391 F HN -0.331 nan 8.300 nan 0.000 0.450 392 L N 2.461 123.778 121.223 0.157 0.000 2.365 392 L HA 0.638 4.979 4.340 0.002 0.000 0.273 392 L C -0.665 176.313 176.870 0.181 0.000 1.000 392 L CA -0.880 54.011 54.840 0.085 0.000 0.819 392 L CB 2.277 44.396 42.059 0.101 0.000 1.284 392 L HN 0.881 nan 8.230 nan 0.000 0.418 393 K N 0.408 120.893 120.400 0.143 0.000 2.346 393 K HA 0.587 4.908 4.320 0.002 0.000 0.238 393 K C -0.572 176.078 176.600 0.082 0.000 1.039 393 K CA -0.806 55.551 56.287 0.116 0.000 0.861 393 K CB 1.558 34.143 32.500 0.141 0.000 1.278 393 K HN 0.350 nan 8.250 nan 0.000 0.460 394 S N -0.204 115.521 115.700 0.041 0.000 2.563 394 S HA 0.233 4.704 4.470 0.002 0.000 0.294 394 S C 1.101 175.735 174.600 0.057 0.000 1.279 394 S CA 0.946 59.186 58.200 0.067 0.000 1.069 394 S CB 0.035 63.250 63.200 0.025 0.000 0.828 394 S HN 1.002 nan 8.310 nan 0.000 0.497 395 G N 3.019 111.858 108.800 0.066 0.000 2.258 395 G HA2 -0.205 3.756 3.960 0.002 0.000 0.233 395 G HA3 -0.205 3.756 3.960 0.002 0.000 0.233 395 G C -0.282 174.640 174.900 0.036 0.000 1.006 395 G CA -0.096 45.029 45.100 0.042 0.000 0.620 395 G HN 0.639 nan 8.290 nan 0.000 0.511 396 D N 1.310 121.737 120.400 0.045 0.000 2.372 396 D HA 0.594 5.235 4.640 0.002 0.000 0.243 396 D C 0.570 176.894 176.300 0.041 0.000 1.121 396 D CA 1.063 55.081 54.000 0.030 0.000 0.898 396 D CB 1.349 42.164 40.800 0.025 0.000 1.202 396 D HN 0.826 nan 8.370 nan 0.000 0.428 397 A N 0.649 123.484 122.820 0.024 0.000 2.331 397 A HA 0.763 5.084 4.320 0.002 0.000 0.320 397 A C -0.776 176.821 177.584 0.022 0.000 1.138 397 A CA -0.439 51.614 52.037 0.025 0.000 0.790 397 A CB 1.213 20.219 19.000 0.010 0.000 1.206 397 A HN 0.552 nan 8.150 nan 0.000 0.470 398 A N 1.553 124.398 122.820 0.041 0.000 2.594 398 A HA 0.668 4.989 4.320 0.002 0.000 0.295 398 A C -1.477 176.133 177.584 0.043 0.000 1.071 398 A CA -0.509 51.548 52.037 0.033 0.000 0.685 398 A CB 1.108 20.139 19.000 0.052 0.000 1.285 398 A HN 1.597 nan 8.150 nan 0.000 0.405 399 L N 1.929 123.163 121.223 0.017 0.000 2.265 399 L HA 0.685 5.026 4.340 0.002 0.000 0.288 399 L C -0.881 175.991 176.870 0.003 0.000 1.058 399 L CA 0.053 54.909 54.840 0.027 0.000 0.809 399 L CB 1.113 43.176 42.059 0.006 0.000 1.179 399 L HN 0.464 nan 8.230 nan 0.000 0.429 400 V N 5.015 124.928 119.914 -0.001 0.000 2.735 400 V HA 0.431 4.552 4.120 0.002 0.000 0.310 400 V C -0.336 175.603 176.094 -0.258 0.000 1.061 400 V CA -1.000 61.182 62.300 -0.195 0.000 0.913 400 V CB 1.908 33.460 31.823 -0.452 0.000 1.005 400 V HN 0.731 nan 8.190 nan 0.000 0.428 401 K N 3.515 123.730 120.400 -0.308 0.000 2.248 401 K HA 0.524 4.845 4.320 0.002 0.000 0.281 401 K C -1.526 174.760 176.600 -0.523 0.000 1.054 401 K CA -0.227 55.903 56.287 -0.261 0.000 0.903 401 K CB 0.526 32.944 32.500 -0.137 0.000 1.077 401 K HN 0.464 nan 8.250 nan 0.000 0.474 402 F N 3.127 122.740 119.950 -0.561 0.000 2.450 402 F HA 0.367 4.895 4.527 0.002 0.000 0.332 402 F C -0.266 175.171 175.800 -0.606 0.000 1.093 402 F CA -0.824 56.729 58.000 -0.744 0.000 1.003 402 F CB 1.947 40.043 39.000 -1.507 0.000 1.151 402 F HN 0.092 nan 8.300 nan 0.000 0.474 403 V N 4.749 124.550 119.914 -0.188 0.000 2.407 403 V HA 0.375 4.496 4.120 0.002 0.000 0.291 403 V C -2.217 173.844 176.094 -0.056 0.000 1.018 403 V CA -1.956 60.280 62.300 -0.106 0.000 0.842 403 V CB 1.555 33.340 31.823 -0.064 0.000 0.996 403 V HN 0.488 nan 8.190 nan 0.000 0.426 404 P HA 0.156 nan 4.420 nan 0.000 0.275 404 P C 0.722 178.023 177.300 0.001 0.000 1.227 404 P CA -0.143 62.966 63.100 0.016 0.000 0.781 404 P CB 1.277 33.021 31.700 0.074 0.000 0.906 405 S N 1.781 117.474 115.700 -0.011 0.000 2.489 405 S HA 0.040 4.511 4.470 0.002 0.000 0.228 405 S C 0.547 175.142 174.600 -0.008 0.000 0.995 405 S CA 0.515 58.708 58.200 -0.012 0.000 0.934 405 S CB -0.297 62.890 63.200 -0.022 0.000 0.771 405 S HN 0.432 nan 8.310 nan 0.000 0.522 406 K N 0.902 121.299 120.400 -0.005 0.000 2.482 406 K HA 0.533 4.854 4.320 0.002 0.000 0.257 406 K C -3.277 173.329 176.600 0.010 0.000 0.969 406 K CA -2.612 53.675 56.287 -0.000 0.000 0.842 406 K CB 1.164 33.660 32.500 -0.006 0.000 1.359 406 K HN -0.123 nan 8.250 nan 0.000 0.441 407 P HA -0.029 nan 4.420 nan 0.000 0.261 407 P C -1.037 176.279 177.300 0.026 0.000 1.173 407 P CA 0.548 63.661 63.100 0.022 0.000 0.760 407 P CB 0.364 32.076 31.700 0.020 0.000 0.783 408 M N 3.497 123.119 119.600 0.036 0.000 2.421 408 M HA 0.396 4.877 4.480 0.002 0.000 0.287 408 M C -1.697 174.624 176.300 0.036 0.000 1.183 408 M CA -0.779 54.541 55.300 0.033 0.000 0.916 408 M CB 1.711 34.327 32.600 0.027 0.000 1.701 408 M HN 0.354 nan 8.290 nan 0.000 0.470 409 C N 6.418 125.748 119.300 0.051 0.000 2.264 409 C HA 0.882 5.343 4.460 0.002 0.000 0.324 409 C C -0.538 174.475 174.990 0.038 0.000 1.267 409 C CA -0.199 58.833 59.018 0.024 0.000 1.618 409 C CB -0.327 27.412 27.740 -0.002 0.000 2.278 409 C HN 0.728 nan 8.230 nan 0.000 0.499 410 V N 4.101 123.979 119.914 -0.061 0.000 3.158 410 V HA 0.840 4.961 4.120 0.002 0.000 0.311 410 V C -1.052 174.985 176.094 -0.096 0.000 1.181 410 V CA -0.473 61.751 62.300 -0.128 0.000 1.054 410 V CB 2.039 33.591 31.823 -0.452 0.000 1.085 410 V HN 0.745 nan 8.190 nan 0.000 0.446 411 E N 0.169 120.333 120.200 -0.061 0.000 2.416 411 E HA 0.725 5.076 4.350 0.002 0.000 0.273 411 E C -0.484 176.160 176.600 0.074 0.000 0.935 411 E CA -0.621 55.803 56.400 0.042 0.000 0.784 411 E CB 2.226 32.011 29.700 0.141 0.000 1.301 411 E HN 1.217 nan 8.360 nan 0.000 0.454 412 A N 0.987 123.875 122.820 0.114 0.000 2.425 412 A HA 0.129 4.451 4.320 0.002 0.000 0.249 412 A C 0.607 178.272 177.584 0.134 0.000 1.084 412 A CA -0.120 51.990 52.037 0.122 0.000 0.781 412 A CB -0.151 18.905 19.000 0.094 0.000 1.019 412 A HN 0.688 nan 8.150 nan 0.000 0.490 413 F N 2.689 122.644 119.950 0.010 0.000 2.216 413 F HA -0.191 4.337 4.527 0.002 0.000 0.300 413 F C 2.523 178.301 175.800 -0.036 0.000 1.085 413 F CA 2.407 60.400 58.000 -0.012 0.000 1.326 413 F CB -0.059 38.921 39.000 -0.033 0.000 1.027 413 F HN 0.595 nan 8.300 nan 0.000 0.497 414 S N -0.887 114.832 115.700 0.032 0.000 2.423 414 S HA -0.148 4.323 4.470 0.002 0.000 0.231 414 S C 1.733 176.213 174.600 -0.201 0.000 1.014 414 S CA 1.265 59.416 58.200 -0.081 0.000 0.965 414 S CB -0.503 62.693 63.200 -0.007 0.000 0.785 414 S HN 0.623 nan 8.310 nan 0.000 0.495 415 E N -0.238 119.837 120.200 -0.209 0.000 2.079 415 E HA 0.112 4.463 4.350 0.002 0.000 0.191 415 E C -0.505 175.724 176.600 -0.618 0.000 0.961 415 E CA 0.588 56.739 56.400 -0.413 0.000 0.823 415 E CB 0.154 29.642 29.700 -0.352 0.000 0.789 415 E HN 0.634 nan 8.360 nan 0.000 0.459 416 Y N -0.097 120.109 120.300 -0.157 0.000 2.705 416 Y HA 0.232 4.783 4.550 0.001 0.000 0.355 416 Y C -2.115 173.655 175.900 -0.216 0.000 1.039 416 Y CA -2.215 55.784 58.100 -0.169 0.000 1.233 416 Y CB 1.315 39.700 38.460 -0.124 0.000 1.103 416 Y HN 0.040 nan 8.280 nan 0.000 0.624 417 P HA -0.156 nan 4.420 nan 0.000 0.216 417 P C -1.373 175.859 177.300 -0.114 0.000 1.157 417 P CA 1.746 64.544 63.100 -0.503 0.000 0.880 417 P CB -0.606 30.657 31.700 -0.728 0.000 0.791 418 P HA -0.049 nan 4.420 nan 0.000 0.225 418 P C 0.693 178.044 177.300 0.085 0.000 1.148 418 P CA 1.076 64.198 63.100 0.036 0.000 0.779 418 P CB -0.289 31.415 31.700 0.007 0.000 0.780 419 L N -2.013 119.251 121.223 0.068 0.000 2.818 419 L HA 0.396 4.737 4.340 0.002 0.000 0.243 419 L C 1.576 178.518 176.870 0.120 0.000 1.185 419 L CA 0.419 55.322 54.840 0.105 0.000 0.988 419 L CB -0.382 41.631 42.059 -0.076 0.000 1.292 419 L HN -0.070 nan 8.230 nan 0.000 0.519 420 G N -0.298 108.603 108.800 0.169 0.000 3.695 420 G HA2 0.212 4.173 3.960 0.002 0.000 0.277 420 G HA3 0.212 4.173 3.960 0.002 0.000 0.277 420 G C 0.286 175.356 174.900 0.283 0.000 1.001 420 G CA -0.380 44.853 45.100 0.222 0.000 0.837 420 G HN 0.273 nan 8.290 nan 0.000 0.492 421 R N -0.341 120.291 120.500 0.220 0.000 2.686 421 R HA 0.822 5.163 4.340 0.002 0.000 0.286 421 R C -1.246 175.091 176.300 0.061 0.000 0.969 421 R CA -0.850 55.271 56.100 0.035 0.000 0.898 421 R CB 1.604 31.936 30.300 0.054 0.000 1.183 421 R HN 0.137 nan 8.270 nan 0.000 0.456 422 F N -1.076 118.821 119.950 -0.088 0.000 2.686 422 F HA 0.855 5.383 4.527 0.001 0.000 0.311 422 F C -1.633 174.121 175.800 -0.077 0.000 1.128 422 F CA -1.443 56.495 58.000 -0.104 0.000 0.946 422 F CB 1.379 40.278 39.000 -0.168 0.000 1.336 422 F HN 0.763 nan 8.300 nan 0.000 0.457 423 A N 1.278 124.218 122.820 0.200 0.000 2.337 423 A HA 0.786 5.107 4.320 0.002 0.000 0.329 423 A C -1.430 176.295 177.584 0.235 0.000 1.146 423 A CA -0.898 51.218 52.037 0.130 0.000 0.800 423 A CB 1.401 20.437 19.000 0.061 0.000 1.220 423 A HN 0.803 nan 8.150 nan 0.000 0.472 424 V N 3.603 123.651 119.914 0.223 0.000 2.370 424 V HA 0.436 4.557 4.120 0.002 0.000 0.283 424 V C 0.318 176.487 176.094 0.126 0.000 1.023 424 V CA -0.714 61.722 62.300 0.227 0.000 0.857 424 V CB 1.184 33.233 31.823 0.376 0.000 0.985 424 V HN 0.905 nan 8.190 nan 0.000 0.443 425 R N 3.688 124.235 120.500 0.078 0.000 2.407 425 R HA 0.603 4.944 4.340 0.002 0.000 0.303 425 R C -1.516 174.812 176.300 0.047 0.000 0.981 425 R CA -0.129 56.007 56.100 0.059 0.000 0.905 425 R CB 1.534 31.870 30.300 0.060 0.000 1.099 425 R HN 0.838 nan 8.270 nan 0.000 0.459 426 D N 2.899 123.334 120.400 0.057 0.000 2.728 426 D HA 0.165 4.806 4.640 0.002 0.000 0.249 426 D C -0.395 175.950 176.300 0.076 0.000 1.225 426 D CA -0.238 53.807 54.000 0.074 0.000 0.748 426 D CB 0.806 41.688 40.800 0.136 0.000 1.326 426 D HN 0.614 nan 8.370 nan 0.000 0.426 427 M N 1.793 121.443 119.600 0.084 0.000 2.302 427 M HA -0.262 4.219 4.480 0.002 0.000 0.200 427 M C 0.084 176.426 176.300 0.070 0.000 0.366 427 M CA 0.539 55.887 55.300 0.081 0.000 0.440 427 M CB -1.069 31.594 32.600 0.106 0.000 1.475 427 M HN 0.506 nan 8.290 nan 0.000 0.905 428 R N -2.064 118.475 120.500 0.066 0.000 3.641 428 R HA -0.201 4.140 4.340 0.002 0.000 0.286 428 R C 0.002 176.344 176.300 0.071 0.000 1.153 428 R CA 1.762 57.901 56.100 0.065 0.000 0.775 428 R CB -2.456 27.878 30.300 0.057 0.000 1.215 428 R HN 0.924 nan 8.270 nan 0.000 0.474 429 Q N -2.890 116.953 119.800 0.071 0.000 2.685 429 Q HA 0.459 4.800 4.340 0.002 0.000 0.301 429 Q C -1.291 174.747 176.000 0.063 0.000 0.924 429 Q CA -0.985 54.862 55.803 0.073 0.000 0.755 429 Q CB 1.074 29.856 28.738 0.074 0.000 1.470 429 Q HN -0.035 nan 8.270 nan 0.000 0.434 430 T N 1.519 116.111 114.554 0.063 0.000 2.749 430 T HA 0.303 4.654 4.350 0.002 0.000 0.295 430 T C 0.821 175.538 174.700 0.028 0.000 0.936 430 T CA -0.052 62.079 62.100 0.051 0.000 1.060 430 T CB 0.999 69.895 68.868 0.047 0.000 0.904 430 T HN 0.540 nan 8.240 nan 0.000 0.500 431 V N 0.653 120.557 119.914 -0.017 0.000 3.644 431 V HA 0.744 4.866 4.120 0.002 0.000 0.267 431 V C 0.562 176.621 176.094 -0.058 0.000 1.277 431 V CA 0.265 62.468 62.300 -0.160 0.000 1.096 431 V CB -0.671 30.839 31.823 -0.521 0.000 0.828 431 V HN 0.907 nan 8.190 nan 0.000 0.446 432 A N -0.628 122.227 122.820 0.058 0.000 2.608 432 A HA 0.777 5.098 4.320 0.002 0.000 0.292 432 A C -1.376 176.244 177.584 0.061 0.000 1.066 432 A CA 0.008 52.110 52.037 0.109 0.000 0.676 432 A CB 2.005 21.154 19.000 0.248 0.000 1.277 432 A HN 0.934 nan 8.150 nan 0.000 0.413 433 V N 0.618 120.517 119.914 -0.025 0.000 2.604 433 V HA 0.890 5.011 4.120 0.002 0.000 0.305 433 V C 0.245 176.105 176.094 -0.390 0.000 1.043 433 V CA 0.527 62.715 62.300 -0.187 0.000 0.888 433 V CB 1.775 33.505 31.823 -0.155 0.000 0.995 433 V HN 1.777 nan 8.190 nan 0.000 0.429 434 G N 4.285 112.509 108.800 -0.961 0.000 2.524 434 G HA2 0.651 4.612 3.960 0.002 0.000 0.310 434 G HA3 0.651 4.612 3.960 0.002 0.000 0.310 434 G C -1.699 172.604 174.900 -0.995 0.000 1.279 434 G CA -0.585 43.745 45.100 -1.282 0.000 0.974 434 G HN 0.865 nan 8.290 nan 0.000 0.484 435 V N 2.654 122.265 119.914 -0.506 0.000 2.443 435 V HA 0.342 4.463 4.120 0.002 0.000 0.293 435 V C 0.029 176.090 176.094 -0.056 0.000 1.021 435 V CA -0.599 61.483 62.300 -0.363 0.000 0.848 435 V CB 1.403 32.920 31.823 -0.509 0.000 0.998 435 V HN 0.647 nan 8.190 nan 0.000 0.424 436 I N 5.470 126.100 120.570 0.100 0.000 2.496 436 I HA 0.283 4.454 4.170 0.002 0.000 0.285 436 I C 0.993 177.215 176.117 0.176 0.000 1.080 436 I CA -0.179 61.246 61.300 0.209 0.000 1.404 436 I CB 0.995 39.081 38.000 0.143 0.000 1.403 436 I HN 0.591 nan 8.210 nan 0.000 0.539 437 K N 3.502 124.010 120.400 0.180 0.000 2.365 437 K HA 0.183 4.504 4.320 0.002 0.000 0.195 437 K C 0.196 176.871 176.600 0.126 0.000 1.079 437 K CA 0.390 56.756 56.287 0.131 0.000 0.979 437 K CB 0.545 33.106 32.500 0.103 0.000 0.929 437 K HN 0.742 nan 8.250 nan 0.000 0.523 438 S N -0.535 115.260 115.700 0.158 0.000 2.537 438 S HA 0.615 5.086 4.470 0.002 0.000 0.270 438 S C -0.800 173.905 174.600 0.176 0.000 1.142 438 S CA -0.853 57.428 58.200 0.136 0.000 0.870 438 S CB 2.183 65.447 63.200 0.106 0.000 1.112 438 S HN -0.195 nan 8.310 nan 0.000 0.466 439 V N 1.720 121.717 119.914 0.139 0.000 2.709 439 V HA 0.523 4.644 4.120 0.002 0.000 0.308 439 V C -1.128 175.035 176.094 0.116 0.000 1.062 439 V CA -0.607 61.787 62.300 0.157 0.000 0.901 439 V CB 1.929 33.820 31.823 0.113 0.000 1.003 439 V HN 1.033 nan 8.190 nan 0.000 0.425 440 D N 4.089 124.561 120.400 0.120 0.000 2.468 440 D HA 0.301 4.942 4.640 0.002 0.000 0.218 440 D C 0.101 176.445 176.300 0.072 0.000 1.155 440 D CA -0.079 53.970 54.000 0.081 0.000 0.924 440 D CB 0.463 41.304 40.800 0.069 0.000 1.029 440 D HN 0.464 nan 8.370 nan 0.000 0.515 441 K N 0.000 120.435 120.400 0.059 0.000 2.780 441 K HA 0.000 4.321 4.320 0.002 0.000 0.191 441 K CA 0.000 56.314 56.287 0.045 0.000 0.838 441 K CB 0.000 32.522 32.500 0.037 0.000 1.064 441 K HN 0.000 nan 8.250 nan 0.000 0.543