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 3m2r_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.498 177.584 -0.143 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.062 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N -0.079 120.128 120.400 -0.321 0.000 2.296 3 K HA 0.146 4.462 4.320 -0.007 0.000 0.200 3 K C -0.578 175.645 176.600 -0.628 0.000 1.048 3 K CA 1.234 57.178 56.287 -0.570 0.000 0.966 3 K CB -0.058 31.835 32.500 -1.011 0.000 0.754 3 K HN 0.542 nan 8.250 nan 0.000 0.466 4 F N 0.211 120.198 119.950 0.061 0.000 2.579 4 F HA 0.256 4.779 4.527 -0.007 0.000 0.324 4 F C 1.101 176.937 175.800 0.060 0.000 1.058 4 F CA -1.193 56.846 58.000 0.065 0.000 0.944 4 F CB 1.272 40.324 39.000 0.085 0.000 1.245 4 F HN -0.211 nan 8.300 nan 0.000 0.477 5 E N -0.359 119.994 120.200 0.255 0.000 2.447 5 E HA 0.017 4.363 4.350 -0.007 0.000 0.195 5 E C -0.697 175.995 176.600 0.154 0.000 1.028 5 E CA 0.153 56.646 56.400 0.154 0.000 0.876 5 E CB 0.040 29.814 29.700 0.123 0.000 0.885 5 E HN 0.650 nan 8.360 nan 0.000 0.500 6 D N 1.382 121.898 120.400 0.192 0.000 2.372 6 D HA 0.119 4.755 4.640 -0.007 0.000 0.243 6 D C -0.192 176.198 176.300 0.151 0.000 1.121 6 D CA 0.572 54.673 54.000 0.168 0.000 0.898 6 D CB 0.856 41.766 40.800 0.184 0.000 1.202 6 D HN -0.180 nan 8.370 nan 0.000 0.428 7 K N 0.491 120.972 120.400 0.135 0.000 2.385 7 K HA 0.687 5.002 4.320 -0.007 0.000 0.248 7 K C -1.103 175.565 176.600 0.114 0.000 0.955 7 K CA -1.094 55.257 56.287 0.106 0.000 0.816 7 K CB 2.276 34.825 32.500 0.082 0.000 1.250 7 K HN 0.314 nan 8.250 nan 0.000 0.434 8 V N -1.914 118.043 119.914 0.071 0.000 3.040 8 V HA 0.515 4.630 4.120 -0.007 0.000 0.312 8 V C -1.093 175.016 176.094 0.024 0.000 1.115 8 V CA -1.068 61.257 62.300 0.041 0.000 0.998 8 V CB 2.073 33.851 31.823 -0.076 0.000 1.042 8 V HN 0.578 nan 8.190 nan 0.000 0.433 9 D N 2.675 123.107 120.400 0.053 0.000 2.198 9 D HA 0.606 5.242 4.640 -0.007 0.000 0.245 9 D C -0.450 175.879 176.300 0.049 0.000 1.079 9 D CA 0.097 54.124 54.000 0.045 0.000 0.854 9 D CB 1.993 42.882 40.800 0.148 0.000 1.148 9 D HN 0.565 nan 8.370 nan 0.000 0.456 10 L N 2.454 123.623 121.223 -0.091 0.000 2.295 10 L HA 0.398 4.733 4.340 -0.007 0.000 0.285 10 L C -0.582 176.140 176.870 -0.247 0.000 1.035 10 L CA -0.802 53.994 54.840 -0.074 0.000 0.806 10 L CB 0.612 42.620 42.059 -0.085 0.000 1.214 10 L HN 0.267 nan 8.230 nan 0.000 0.426 11 Y N 0.085 120.315 120.300 -0.116 0.000 2.587 11 Y HA 0.322 4.868 4.550 -0.007 0.000 0.337 11 Y C 0.171 175.988 175.900 -0.138 0.000 1.065 11 Y CA -1.037 56.979 58.100 -0.141 0.000 1.126 11 Y CB 1.406 39.759 38.460 -0.177 0.000 1.279 11 Y HN 0.626 nan 8.280 nan 0.000 0.489 12 D N -1.163 119.225 120.400 -0.020 0.000 2.466 12 D HA 0.058 4.694 4.640 -0.007 0.000 0.262 12 D C 0.330 176.602 176.300 -0.047 0.000 1.177 12 D CA -0.502 53.466 54.000 -0.053 0.000 1.035 12 D CB 0.342 41.095 40.800 -0.079 0.000 1.105 12 D HN 0.591 nan 8.370 nan 0.000 0.551 13 D N -1.474 118.908 120.400 -0.030 0.000 2.378 13 D HA -0.099 4.537 4.640 -0.007 0.000 0.227 13 D C 0.874 177.195 176.300 0.034 0.000 1.012 13 D CA 0.335 54.343 54.000 0.012 0.000 0.905 13 D CB -0.210 40.608 40.800 0.030 0.000 0.895 13 D HN 0.372 nan 8.370 nan 0.000 0.532 14 R N -0.842 119.630 120.500 -0.047 0.000 2.397 14 R HA 0.341 4.676 4.340 -0.007 0.000 0.241 14 R C 1.169 177.239 176.300 -0.382 0.000 0.914 14 R CA 0.352 56.425 56.100 -0.045 0.000 1.071 14 R CB 0.608 30.900 30.300 -0.013 0.000 1.116 14 R HN 0.200 nan 8.270 nan 0.000 0.524 15 G N 1.336 109.717 108.800 -0.698 0.000 2.136 15 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.242 15 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.242 15 G C -0.519 174.132 174.900 -0.415 0.000 0.989 15 G CA -0.309 44.023 45.100 -1.279 0.000 0.682 15 G HN 0.237 nan 8.290 nan 0.000 0.522 16 N N -0.151 118.463 118.700 -0.144 0.000 2.443 16 N HA 0.531 5.267 4.740 -0.007 0.000 0.295 16 N C 0.230 175.706 175.510 -0.057 0.000 1.076 16 N CA -0.688 52.344 53.050 -0.031 0.000 0.919 16 N CB 1.750 40.192 38.487 -0.075 0.000 1.176 16 N HN 0.300 nan 8.380 nan 0.000 0.487 17 L N 2.175 123.253 121.223 -0.242 0.000 2.490 17 L HA 0.010 4.346 4.340 -0.007 0.000 0.274 17 L C 0.619 177.242 176.870 -0.411 0.000 1.201 17 L CA 0.554 54.957 54.840 -0.728 0.000 0.869 17 L CB 0.583 42.326 42.059 -0.526 0.000 1.123 17 L HN 0.403 nan 8.230 nan 0.000 0.484 18 V N 2.183 121.846 119.914 -0.418 0.000 2.854 18 V HA 0.336 4.452 4.120 -0.007 0.000 0.236 18 V C -0.047 175.923 176.094 -0.207 0.000 1.157 18 V CA 0.418 62.575 62.300 -0.238 0.000 1.187 18 V CB 0.227 31.940 31.823 -0.184 0.000 0.949 18 V HN 0.841 nan 8.190 nan 0.000 0.488 19 E N 0.420 120.483 120.200 -0.228 0.000 2.304 19 E HA 0.353 4.699 4.350 -0.007 0.000 0.277 19 E C -0.837 175.673 176.600 -0.150 0.000 0.898 19 E CA -0.500 55.808 56.400 -0.153 0.000 0.764 19 E CB 1.622 31.261 29.700 -0.103 0.000 1.216 19 E HN 0.590 nan 8.360 nan 0.000 0.419 20 E N 3.629 123.764 120.200 -0.108 0.000 2.283 20 E HA 0.312 4.658 4.350 -0.007 0.000 0.271 20 E C -0.582 176.000 176.600 -0.029 0.000 1.031 20 E CA -0.707 55.651 56.400 -0.070 0.000 0.868 20 E CB 0.843 30.514 29.700 -0.049 0.000 1.094 20 E HN 0.296 nan 8.360 nan 0.000 0.401 21 Q N -0.306 119.493 119.800 -0.001 0.000 2.443 21 Q HA -0.131 4.204 4.340 -0.007 0.000 0.337 21 Q C -0.997 175.013 176.000 0.016 0.000 1.401 21 Q CA 0.544 56.360 55.803 0.021 0.000 0.943 21 Q CB -1.830 26.923 28.738 0.025 0.000 1.177 21 Q HN 0.487 nan 8.270 nan 0.000 0.394 22 V N 1.305 121.225 119.914 0.010 0.000 2.509 22 V HA 0.287 4.403 4.120 -0.007 0.000 0.284 22 V C -1.741 174.373 176.094 0.034 0.000 1.047 22 V CA -1.454 60.852 62.300 0.010 0.000 0.952 22 V CB 1.509 33.328 31.823 -0.007 0.000 0.988 22 V HN 0.167 nan 8.190 nan 0.000 0.469 23 P HA 0.039 nan 4.420 nan 0.000 0.268 23 P C 0.657 178.006 177.300 0.082 0.000 1.205 23 P CA -0.179 62.962 63.100 0.069 0.000 0.771 23 P CB 0.623 32.359 31.700 0.061 0.000 0.858 24 L N 4.355 125.650 121.223 0.121 0.000 2.043 24 L HA -0.220 4.116 4.340 -0.007 0.000 0.212 24 L C 1.645 178.598 176.870 0.138 0.000 1.075 24 L CA 2.055 56.977 54.840 0.136 0.000 0.752 24 L CB -1.147 41.028 42.059 0.192 0.000 0.891 24 L HN 0.405 nan 8.230 nan 0.000 0.432 25 E N -0.786 119.512 120.200 0.163 0.000 2.472 25 E HA -0.093 4.253 4.350 -0.007 0.000 0.200 25 E C 2.033 178.670 176.600 0.062 0.000 1.046 25 E CA 0.567 57.048 56.400 0.136 0.000 0.871 25 E CB -0.206 29.576 29.700 0.137 0.000 0.806 25 E HN 0.659 nan 8.360 nan 0.000 0.533 26 A N 0.489 123.337 122.820 0.047 0.000 2.121 26 A HA -0.074 4.242 4.320 -0.007 0.000 0.218 26 A C 1.854 179.442 177.584 0.006 0.000 1.154 26 A CA 0.726 52.774 52.037 0.018 0.000 0.679 26 A CB -0.126 18.882 19.000 0.013 0.000 0.795 26 A HN 0.194 nan 8.150 nan 0.000 0.458 27 L N -0.479 120.754 121.223 0.017 0.000 2.607 27 L HA 0.115 4.451 4.340 -0.007 0.000 0.228 27 L C 1.135 177.998 176.870 -0.012 0.000 1.123 27 L CA -0.169 54.673 54.840 0.003 0.000 0.890 27 L CB 0.115 42.181 42.059 0.011 0.000 1.103 27 L HN 0.305 nan 8.230 nan 0.000 0.468 28 S N 0.517 116.205 115.700 -0.021 0.000 2.549 28 S HA 0.116 4.582 4.470 -0.007 0.000 0.283 28 S C -1.367 173.099 174.600 -0.223 0.000 1.320 28 S CA -1.144 56.986 58.200 -0.116 0.000 1.058 28 S CB 1.035 64.182 63.200 -0.088 0.000 0.882 28 S HN -0.052 nan 8.310 nan 0.000 0.498 29 P HA -0.082 nan 4.420 nan 0.000 0.217 29 P C 0.966 178.068 177.300 -0.331 0.000 1.148 29 P CA 1.145 64.040 63.100 -0.343 0.000 0.828 29 P CB 0.048 31.481 31.700 -0.444 0.000 0.783 30 L N -1.860 119.098 121.223 -0.442 0.000 2.552 30 L HA -0.006 4.329 4.340 -0.007 0.000 0.227 30 L C 1.967 178.759 176.870 -0.129 0.000 1.146 30 L CA 0.833 55.525 54.840 -0.247 0.000 0.858 30 L CB -0.224 41.708 42.059 -0.212 0.000 0.969 30 L HN -0.035 nan 8.230 nan 0.000 0.451 31 R N -1.795 118.635 120.500 -0.117 0.000 2.492 31 R HA 0.173 4.509 4.340 -0.007 0.000 0.219 31 R C 0.529 176.800 176.300 -0.048 0.000 0.886 31 R CA -0.036 56.028 56.100 -0.059 0.000 1.003 31 R CB -0.291 29.987 30.300 -0.037 0.000 1.345 31 R HN 0.111 nan 8.270 nan 0.000 0.631 32 N N 3.311 121.978 118.700 -0.057 0.000 2.458 32 N HA 0.093 4.828 4.740 -0.007 0.000 0.270 32 N C -1.965 173.529 175.510 -0.026 0.000 1.102 32 N CA -1.427 51.603 53.050 -0.033 0.000 0.967 32 N CB 2.097 40.565 38.487 -0.033 0.000 1.078 32 N HN -0.176 nan 8.380 nan 0.000 0.471 33 P HA 0.028 nan 4.420 nan 0.000 0.222 33 P C 0.788 178.086 177.300 -0.003 0.000 1.153 33 P CA 0.693 63.787 63.100 -0.010 0.000 0.798 33 P CB 0.221 31.918 31.700 -0.005 0.000 0.796 34 A N -0.233 122.595 122.820 0.014 0.000 1.930 34 A HA -0.131 4.185 4.320 -0.007 0.000 0.217 34 A C 2.182 179.780 177.584 0.024 0.000 1.175 34 A CA 1.173 53.229 52.037 0.031 0.000 0.627 34 A CB -1.512 17.540 19.000 0.086 0.000 0.815 34 A HN 0.100 nan 8.150 nan 0.000 0.443 35 I N -0.434 120.141 120.570 0.008 0.000 2.226 35 I HA -0.268 3.898 4.170 -0.007 0.000 0.245 35 I C 2.533 178.641 176.117 -0.014 0.000 1.100 35 I CA 1.834 63.131 61.300 -0.006 0.000 1.374 35 I CB -0.278 37.699 38.000 -0.038 0.000 1.057 35 I HN 0.400 nan 8.210 nan 0.000 0.413 36 K N 0.987 121.373 120.400 -0.024 0.000 2.063 36 K HA -0.184 4.132 4.320 -0.007 0.000 0.208 36 K C 2.272 178.867 176.600 -0.009 0.000 1.048 36 K CA 1.835 58.108 56.287 -0.023 0.000 0.928 36 K CB 0.000 32.486 32.500 -0.024 0.000 0.713 36 K HN 0.141 nan 8.250 nan 0.000 0.442 37 S N 1.080 116.776 115.700 -0.006 0.000 2.359 37 S HA -0.165 4.301 4.470 -0.007 0.000 0.223 37 S C 1.913 176.533 174.600 0.033 0.000 1.039 37 S CA 1.694 59.887 58.200 -0.012 0.000 1.042 37 S CB -0.283 62.889 63.200 -0.047 0.000 0.915 37 S HN 0.292 nan 8.310 nan 0.000 0.439 38 I N 0.881 121.495 120.570 0.074 0.000 2.226 38 I HA -0.140 4.026 4.170 -0.007 0.000 0.245 38 I C 2.178 178.376 176.117 0.136 0.000 1.100 38 I CA 0.869 62.291 61.300 0.202 0.000 1.374 38 I CB -0.376 37.720 38.000 0.159 0.000 1.057 38 I HN 0.144 nan 8.210 nan 0.000 0.413 39 V N 0.283 120.214 119.914 0.029 0.000 2.307 39 V HA -0.275 3.840 4.120 -0.007 0.000 0.245 39 V C 2.404 178.471 176.094 -0.045 0.000 1.045 39 V CA 1.735 64.016 62.300 -0.032 0.000 1.024 39 V CB -0.703 31.093 31.823 -0.045 0.000 0.651 39 V HN 0.459 nan 8.190 nan 0.000 0.449 40 Q N 0.034 119.814 119.800 -0.034 0.000 2.124 40 Q HA -0.150 4.186 4.340 -0.007 0.000 0.202 40 Q C 2.375 178.326 176.000 -0.081 0.000 0.977 40 Q CA 1.684 57.437 55.803 -0.083 0.000 0.850 40 Q CB -0.521 28.186 28.738 -0.051 0.000 0.901 40 Q HN 0.727 nan 8.270 nan 0.000 0.429 41 G N 1.243 110.082 108.800 0.066 0.000 2.418 41 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.217 41 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.217 41 G C 1.428 176.491 174.900 0.271 0.000 1.158 41 G CA 0.389 45.633 45.100 0.240 0.000 0.771 41 G HN 0.159 nan 8.290 nan 0.000 0.545 42 I N 1.059 121.662 120.570 0.055 0.000 2.208 42 I HA -0.149 4.017 4.170 -0.007 0.000 0.245 42 I C 2.614 178.665 176.117 -0.109 0.000 1.097 42 I CA 1.374 62.584 61.300 -0.150 0.000 1.363 42 I CB -0.817 37.027 38.000 -0.259 0.000 1.051 42 I HN 0.240 nan 8.210 nan 0.000 0.413 43 K N 0.522 120.813 120.400 -0.183 0.000 2.097 43 K HA -0.159 4.156 4.320 -0.007 0.000 0.206 43 K C 1.938 178.326 176.600 -0.353 0.000 1.049 43 K CA 1.317 57.441 56.287 -0.271 0.000 0.933 43 K CB -0.130 32.130 32.500 -0.400 0.000 0.717 43 K HN 0.440 nan 8.250 nan 0.000 0.442 44 R N 0.040 120.315 120.500 -0.375 0.000 2.397 44 R HA 0.126 4.462 4.340 -0.007 0.000 0.241 44 R C -0.273 176.032 176.300 0.008 0.000 0.914 44 R CA 0.080 55.983 56.100 -0.330 0.000 1.071 44 R CB 0.395 30.455 30.300 -0.399 0.000 1.116 44 R HN -0.190 nan 8.270 nan 0.000 0.524 45 T N 1.488 116.069 114.554 0.044 0.000 2.837 45 T HA 0.468 4.813 4.350 -0.007 0.000 0.285 45 T C -0.806 173.939 174.700 0.076 0.000 0.984 45 T CA -0.349 61.750 62.100 -0.002 0.000 1.049 45 T CB 2.138 70.934 68.868 -0.119 0.000 0.947 45 T HN -0.064 nan 8.240 nan 0.000 0.472 46 V N 1.934 121.851 119.914 0.005 0.000 2.709 46 V HA 0.732 4.848 4.120 -0.007 0.000 0.308 46 V C -0.181 175.907 176.094 -0.010 0.000 1.062 46 V CA -1.247 61.102 62.300 0.081 0.000 0.901 46 V CB 1.954 33.816 31.823 0.066 0.000 1.003 46 V HN 1.055 nan 8.190 nan 0.000 0.425 47 A N 4.031 126.897 122.820 0.077 0.000 2.276 47 A HA 0.757 5.073 4.320 -0.007 0.000 0.300 47 A C -0.560 176.988 177.584 -0.061 0.000 1.235 47 A CA -0.372 51.675 52.037 0.018 0.000 0.867 47 A CB 0.744 19.825 19.000 0.134 0.000 1.137 47 A HN 0.720 nan 8.150 nan 0.000 0.527 48 V N 3.663 123.482 119.914 -0.158 0.000 2.370 48 V HA 0.227 4.343 4.120 -0.007 0.000 0.283 48 V C 0.054 176.033 176.094 -0.192 0.000 1.023 48 V CA -0.764 61.371 62.300 -0.274 0.000 0.857 48 V CB 1.447 32.901 31.823 -0.614 0.000 0.985 48 V HN 0.881 nan 8.190 nan 0.000 0.443 49 N N 4.685 123.306 118.700 -0.132 0.000 2.767 49 N HA 0.300 5.035 4.740 -0.007 0.000 0.238 49 N C 0.822 176.289 175.510 -0.072 0.000 1.083 49 N CA -0.129 52.875 53.050 -0.076 0.000 0.964 49 N CB 0.595 39.058 38.487 -0.040 0.000 1.252 49 N HN 0.660 nan 8.380 nan 0.000 0.512 50 L N 1.036 122.216 121.223 -0.070 0.000 2.083 50 L HA -0.120 4.216 4.340 -0.007 0.000 0.209 50 L C 2.167 179.040 176.870 0.004 0.000 1.083 50 L CA 1.122 55.948 54.840 -0.023 0.000 0.752 50 L CB -0.157 41.913 42.059 0.018 0.000 0.899 50 L HN 0.580 nan 8.230 nan 0.000 0.433 51 E N 0.399 120.599 120.200 0.000 0.000 2.077 51 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 51 E C 2.182 178.782 176.600 -0.000 0.000 0.989 51 E CA 1.243 57.645 56.400 0.004 0.000 0.800 51 E CB -0.151 29.551 29.700 0.003 0.000 0.746 51 E HN 0.444 nan 8.360 nan 0.000 0.452 52 G N 1.135 109.932 108.800 -0.006 0.000 2.408 52 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.217 52 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.217 52 G C 1.585 176.484 174.900 -0.001 0.000 1.150 52 G CA 0.841 45.939 45.100 -0.003 0.000 0.776 52 G HN 0.252 nan 8.290 nan 0.000 0.542 53 I N 0.466 121.034 120.570 -0.003 0.000 2.179 53 I HA -0.167 3.999 4.170 -0.007 0.000 0.242 53 I C 2.641 178.762 176.117 0.006 0.000 1.088 53 I CA 1.596 62.900 61.300 0.007 0.000 1.357 53 I CB -0.213 37.798 38.000 0.018 0.000 1.051 53 I HN 0.282 nan 8.210 nan 0.000 0.409 54 E N 1.118 121.320 120.200 0.004 0.000 2.077 54 E HA -0.243 4.102 4.350 -0.007 0.000 0.193 54 E C 1.917 178.506 176.600 -0.019 0.000 0.989 54 E CA 1.374 57.765 56.400 -0.014 0.000 0.800 54 E CB 0.068 29.763 29.700 -0.008 0.000 0.746 54 E HN 0.434 nan 8.360 nan 0.000 0.452 55 N N 0.468 119.162 118.700 -0.010 0.000 2.188 55 N HA -0.115 4.621 4.740 -0.007 0.000 0.184 55 N C 1.636 177.142 175.510 -0.006 0.000 1.018 55 N CA 1.257 54.302 53.050 -0.009 0.000 0.858 55 N CB -0.439 38.046 38.487 -0.003 0.000 0.989 55 N HN 0.242 nan 8.380 nan 0.000 0.426 56 A N 1.178 123.997 122.820 -0.001 0.000 1.933 56 A HA -0.051 4.265 4.320 -0.007 0.000 0.218 56 A C 2.381 179.965 177.584 -0.000 0.000 1.175 56 A CA 0.888 52.927 52.037 0.003 0.000 0.628 56 A CB -0.703 18.303 19.000 0.010 0.000 0.814 56 A HN 0.202 nan 8.150 nan 0.000 0.444 57 L N -0.018 121.201 121.223 -0.007 0.000 2.017 57 L HA -0.233 4.102 4.340 -0.007 0.000 0.208 57 L C 2.716 179.572 176.870 -0.023 0.000 1.073 57 L CA 2.009 56.840 54.840 -0.015 0.000 0.745 57 L CB -0.444 41.597 42.059 -0.029 0.000 0.894 57 L HN 0.619 nan 8.230 nan 0.000 0.432 58 K N -0.198 120.184 120.400 -0.030 0.000 2.148 58 K HA -0.139 4.177 4.320 -0.007 0.000 0.204 58 K C 1.659 178.248 176.600 -0.018 0.000 1.050 58 K CA 1.827 58.096 56.287 -0.031 0.000 0.942 58 K CB -0.443 32.036 32.500 -0.034 0.000 0.724 58 K HN 0.369 nan 8.250 nan 0.000 0.446 59 T N -3.334 111.214 114.554 -0.011 0.000 3.060 59 T HA 0.408 4.754 4.350 -0.007 0.000 0.249 59 T C 1.077 175.776 174.700 -0.002 0.000 1.079 59 T CA 0.149 62.246 62.100 -0.005 0.000 1.013 59 T CB 0.256 69.123 68.868 -0.003 0.000 0.975 59 T HN 0.409 nan 8.240 nan 0.000 0.518 60 A N 1.035 123.855 122.820 -0.001 0.000 2.826 60 A HA -0.202 4.114 4.320 -0.007 0.000 0.274 60 A C 0.384 177.973 177.584 0.008 0.000 1.443 60 A CA 1.109 53.149 52.037 0.005 0.000 0.833 60 A CB -2.540 16.463 19.000 0.005 0.000 1.023 60 A HN 0.664 nan 8.150 nan 0.000 0.600 61 K N 0.314 120.719 120.400 0.008 0.000 2.206 61 K HA 0.450 4.766 4.320 -0.007 0.000 0.268 61 K C -0.010 176.600 176.600 0.016 0.000 1.111 61 K CA 0.375 56.669 56.287 0.012 0.000 0.955 61 K CB 0.828 33.334 32.500 0.010 0.000 1.406 61 K HN 0.827 nan 8.250 nan 0.000 0.427 62 V N -1.889 118.037 119.914 0.020 0.000 2.962 62 V HA 0.860 4.976 4.120 -0.007 0.000 0.313 62 V C 0.650 176.762 176.094 0.031 0.000 1.099 62 V CA -0.359 61.957 62.300 0.027 0.000 0.971 62 V CB 1.539 33.379 31.823 0.028 0.000 1.028 62 V HN 0.762 nan 8.190 nan 0.000 0.430 63 G N 0.243 109.068 108.800 0.040 0.000 2.157 63 G HA2 0.415 4.371 3.960 -0.007 0.000 0.239 63 G HA3 0.415 4.371 3.960 -0.007 0.000 0.239 63 G C 1.242 176.167 174.900 0.041 0.000 0.982 63 G CA 0.260 45.387 45.100 0.044 0.000 0.650 63 G HN 3.067 nan 8.290 nan 0.000 0.527 64 G N -1.480 107.343 108.800 0.038 0.000 2.354 64 G HA2 0.436 4.392 3.960 -0.007 0.000 0.582 64 G HA3 0.436 4.392 3.960 -0.007 0.000 0.582 64 G C -2.927 171.990 174.900 0.028 0.000 1.316 64 G CA -0.082 45.040 45.100 0.035 0.000 0.995 64 G HN 0.656 nan 8.290 nan 0.000 0.573 65 P HA 0.393 nan 4.420 nan 0.000 0.261 65 P C 0.836 178.147 177.300 0.019 0.000 1.183 65 P CA 2.087 65.201 63.100 0.023 0.000 0.761 65 P CB 1.012 32.725 31.700 0.023 0.000 0.785 66 A N 1.555 124.386 122.820 0.018 0.000 3.396 66 A HA -0.238 4.078 4.320 -0.007 0.000 0.267 66 A C 0.727 178.320 177.584 0.014 0.000 1.139 66 A CA 0.949 52.995 52.037 0.015 0.000 1.115 66 A CB -2.436 16.572 19.000 0.013 0.000 1.133 66 A HN 0.557 nan 8.150 nan 0.000 0.920 67 C N -0.011 119.299 119.300 0.016 0.000 2.539 67 C HA 0.679 5.135 4.460 -0.007 0.000 0.392 67 C C 0.562 175.561 174.990 0.014 0.000 1.269 67 C CA 0.444 59.471 59.018 0.015 0.000 2.250 67 C CB 0.915 28.666 27.740 0.019 0.000 2.584 67 C HN 0.739 nan 8.230 nan 0.000 0.589 68 K N 1.949 122.357 120.400 0.012 0.000 2.562 68 K HA 0.611 4.927 4.320 -0.007 0.000 0.267 68 K C -1.840 174.767 176.600 0.010 0.000 0.938 68 K CA -0.504 55.789 56.287 0.011 0.000 0.840 68 K CB 1.047 33.551 32.500 0.008 0.000 1.390 68 K HN 0.689 nan 8.250 nan 0.000 0.428 69 I N 4.910 125.486 120.570 0.010 0.000 2.405 69 I HA 0.269 4.435 4.170 -0.007 0.000 0.280 69 I C 0.039 176.160 176.117 0.008 0.000 1.027 69 I CA -0.719 60.587 61.300 0.010 0.000 1.161 69 I CB 1.340 39.348 38.000 0.013 0.000 1.300 69 I HN 0.524 nan 8.210 nan 0.000 0.463 70 M N 4.617 124.221 119.600 0.006 0.000 2.251 70 M HA 0.113 4.589 4.480 -0.007 0.000 0.343 70 M C 1.400 177.703 176.300 0.004 0.000 1.245 70 M CA 1.181 56.484 55.300 0.004 0.000 1.061 70 M CB 0.157 32.759 32.600 0.003 0.000 1.723 70 M HN 0.971 nan 8.290 nan 0.000 0.449 71 G N 1.906 110.708 108.800 0.003 0.000 2.217 71 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.246 71 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.246 71 G C 0.864 175.767 174.900 0.005 0.000 0.990 71 G CA -0.322 44.780 45.100 0.002 0.000 0.627 71 G HN 0.625 nan 8.290 nan 0.000 0.522 72 R N 0.755 121.259 120.500 0.007 0.000 2.334 72 R HA 0.233 4.568 4.340 -0.007 0.000 0.216 72 R C 0.399 176.703 176.300 0.007 0.000 0.905 72 R CA 0.128 56.235 56.100 0.011 0.000 1.064 72 R CB 0.130 30.439 30.300 0.015 0.000 1.046 72 R HN 0.565 nan 8.270 nan 0.000 0.508 73 E N 0.904 121.104 120.200 0.001 0.000 2.413 73 E HA 0.119 4.464 4.350 -0.007 0.000 0.263 73 E C -0.418 176.175 176.600 -0.013 0.000 1.015 73 E CA 0.570 56.966 56.400 -0.007 0.000 0.916 73 E CB 0.515 30.209 29.700 -0.010 0.000 0.947 73 E HN 0.014 nan 8.360 nan 0.000 0.440 74 L N 2.351 123.559 121.223 -0.025 0.000 2.438 74 L HA 0.334 4.670 4.340 -0.007 0.000 0.270 74 L C -0.898 175.927 176.870 -0.076 0.000 0.972 74 L CA -0.945 53.869 54.840 -0.044 0.000 0.831 74 L CB 1.918 43.952 42.059 -0.041 0.000 1.273 74 L HN 0.414 nan 8.230 nan 0.000 0.405 75 D N 4.677 125.022 120.400 -0.091 0.000 2.454 75 D HA 0.519 5.155 4.640 -0.007 0.000 0.225 75 D C -1.118 175.057 176.300 -0.208 0.000 1.081 75 D CA 0.019 53.951 54.000 -0.113 0.000 0.864 75 D CB 0.702 41.457 40.800 -0.075 0.000 1.040 75 D HN 0.301 nan 8.370 nan 0.000 0.517 76 L N 2.663 123.705 121.223 -0.302 0.000 2.362 76 L HA 0.341 4.677 4.340 -0.007 0.000 0.275 76 L C -0.036 176.547 176.870 -0.478 0.000 0.998 76 L CA -1.021 53.432 54.840 -0.644 0.000 0.820 76 L CB 2.116 43.658 42.059 -0.862 0.000 1.270 76 L HN 0.190 nan 8.230 nan 0.000 0.415 77 D N 2.870 122.990 120.400 -0.467 0.000 2.741 77 D HA 0.217 4.853 4.640 -0.007 0.000 0.233 77 D C 0.972 177.368 176.300 0.160 0.000 1.160 77 D CA 0.102 54.057 54.000 -0.073 0.000 1.003 77 D CB 0.310 41.147 40.800 0.061 0.000 1.064 77 D HN 0.417 nan 8.370 nan 0.000 0.503 78 I N 0.498 121.124 120.570 0.093 0.000 2.233 78 I HA -0.212 3.954 4.170 -0.007 0.000 0.243 78 I C 2.189 178.417 176.117 0.186 0.000 1.093 78 I CA 0.479 61.934 61.300 0.258 0.000 1.380 78 I CB 0.164 38.255 38.000 0.152 0.000 1.067 78 I HN 0.163 nan 8.210 nan 0.000 0.413 79 V N 0.921 120.899 119.914 0.107 0.000 2.427 79 V HA -0.182 3.934 4.120 -0.007 0.000 0.248 79 V C 2.516 178.661 176.094 0.085 0.000 1.051 79 V CA 2.052 64.401 62.300 0.083 0.000 1.048 79 V CB -1.224 30.630 31.823 0.051 0.000 0.666 79 V HN 0.575 nan 8.190 nan 0.000 0.456 80 G N -0.040 108.815 108.800 0.092 0.000 2.443 80 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.219 80 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.219 80 G C 1.073 176.030 174.900 0.095 0.000 1.131 80 G CA 0.554 45.704 45.100 0.083 0.000 0.775 80 G HN 0.556 nan 8.290 nan 0.000 0.547 81 N N 0.569 119.352 118.700 0.139 0.000 2.328 81 N HA 0.261 4.997 4.740 -0.007 0.000 0.247 81 N C 1.861 177.418 175.510 0.077 0.000 1.165 81 N CA 0.433 53.541 53.050 0.097 0.000 0.873 81 N CB 0.927 39.471 38.487 0.096 0.000 1.125 81 N HN 0.241 nan 8.380 nan 0.000 0.513 82 A N 1.286 124.161 122.820 0.090 0.000 1.908 82 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 82 A C 2.098 179.723 177.584 0.069 0.000 1.181 82 A CA 1.205 53.300 52.037 0.098 0.000 0.627 82 A CB -0.096 18.959 19.000 0.092 0.000 0.818 82 A HN 0.181 nan 8.150 nan 0.000 0.445 83 E N -0.411 119.812 120.200 0.038 0.000 2.051 83 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 83 E C 2.395 178.990 176.600 -0.007 0.000 0.991 83 E CA 1.347 57.758 56.400 0.018 0.000 0.799 83 E CB -0.495 29.209 29.700 0.007 0.000 0.748 83 E HN 0.585 nan 8.360 nan 0.000 0.449 84 S N 0.588 116.272 115.700 -0.026 0.000 2.356 84 S HA -0.119 4.347 4.470 -0.007 0.000 0.223 84 S C 2.145 176.693 174.600 -0.087 0.000 1.032 84 S CA 0.793 58.955 58.200 -0.064 0.000 1.005 84 S CB -0.208 62.936 63.200 -0.092 0.000 0.867 84 S HN 0.161 nan 8.310 nan 0.000 0.449 85 I N 1.548 122.079 120.570 -0.066 0.000 2.163 85 I HA -0.186 3.979 4.170 -0.007 0.000 0.243 85 I C 2.816 178.847 176.117 -0.143 0.000 1.085 85 I CA 1.221 62.473 61.300 -0.079 0.000 1.347 85 I CB -0.541 37.483 38.000 0.040 0.000 1.044 85 I HN 0.402 nan 8.210 nan 0.000 0.408 86 A N 0.611 123.412 122.820 -0.031 0.000 1.902 86 A HA -0.150 4.166 4.320 -0.007 0.000 0.217 86 A C 2.530 180.043 177.584 -0.117 0.000 1.181 86 A CA 1.816 53.831 52.037 -0.036 0.000 0.623 86 A CB -0.813 18.263 19.000 0.126 0.000 0.818 86 A HN 0.438 nan 8.150 nan 0.000 0.443 87 A N -0.147 122.623 122.820 -0.083 0.000 1.902 87 A HA 0.178 4.493 4.320 -0.007 0.000 0.217 87 A C 2.494 180.002 177.584 -0.127 0.000 1.181 87 A CA 2.024 54.010 52.037 -0.085 0.000 0.623 87 A CB -0.985 17.978 19.000 -0.061 0.000 0.818 87 A HN 1.051 nan 8.150 nan 0.000 0.443 88 A N -0.210 122.517 122.820 -0.156 0.000 1.933 88 A HA 0.186 4.502 4.320 -0.007 0.000 0.218 88 A C 2.465 179.913 177.584 -0.228 0.000 1.175 88 A CA 1.970 53.906 52.037 -0.168 0.000 0.628 88 A CB -0.891 18.009 19.000 -0.165 0.000 0.814 88 A HN 1.003 nan 8.150 nan 0.000 0.444 89 A N -0.136 122.463 122.820 -0.369 0.000 1.898 89 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 89 A C 2.126 179.541 177.584 -0.281 0.000 1.181 89 A CA 1.901 53.638 52.037 -0.500 0.000 0.620 89 A CB -0.447 17.799 19.000 -1.256 0.000 0.819 89 A HN 0.541 nan 8.150 nan 0.000 0.442 90 K N -0.093 120.188 120.400 -0.197 0.000 2.097 90 K HA -0.184 4.132 4.320 -0.007 0.000 0.206 90 K C 1.840 178.393 176.600 -0.078 0.000 1.049 90 K CA 1.522 57.754 56.287 -0.093 0.000 0.933 90 K CB -0.181 32.285 32.500 -0.057 0.000 0.717 90 K HN 0.589 nan 8.250 nan 0.000 0.442 91 E N 0.193 120.338 120.200 -0.091 0.000 2.097 91 E HA -0.233 4.112 4.350 -0.007 0.000 0.196 91 E C 2.023 178.583 176.600 -0.068 0.000 1.000 91 E CA 1.690 58.046 56.400 -0.073 0.000 0.804 91 E CB -0.098 29.556 29.700 -0.076 0.000 0.740 91 E HN 0.467 nan 8.360 nan 0.000 0.454 92 M N -0.103 119.445 119.600 -0.087 0.000 2.288 92 M HA -0.038 4.438 4.480 -0.007 0.000 0.266 92 M C 2.261 178.529 176.300 -0.054 0.000 1.072 92 M CA 0.831 56.088 55.300 -0.072 0.000 1.132 92 M CB -0.015 32.531 32.600 -0.089 0.000 1.386 92 M HN 0.068 nan 8.290 nan 0.000 0.432 93 I N 0.333 120.873 120.570 -0.049 0.000 2.252 93 I HA -0.215 3.951 4.170 -0.007 0.000 0.245 93 I C 1.565 177.676 176.117 -0.010 0.000 1.102 93 I CA 0.576 61.866 61.300 -0.017 0.000 1.385 93 I CB -0.483 37.525 38.000 0.014 0.000 1.064 93 I HN 0.382 nan 8.210 nan 0.000 0.414 94 Q N 0.955 120.746 119.800 -0.016 0.000 2.474 94 Q HA 0.030 4.366 4.340 -0.007 0.000 0.256 94 Q C 0.757 176.748 176.000 -0.016 0.000 1.048 94 Q CA -0.036 55.761 55.803 -0.010 0.000 0.922 94 Q CB 1.153 29.883 28.738 -0.014 0.000 1.288 94 Q HN 0.057 nan 8.270 nan 0.000 0.484 95 V N 0.904 120.812 119.914 -0.010 0.000 2.436 95 V HA 0.013 4.129 4.120 -0.007 0.000 0.240 95 V C 1.037 177.122 176.094 -0.015 0.000 1.040 95 V CA 1.655 63.946 62.300 -0.016 0.000 1.052 95 V CB 0.194 32.010 31.823 -0.012 0.000 0.707 95 V HN 1.054 nan 8.190 nan 0.000 0.469 96 T N -1.760 112.787 114.554 -0.011 0.000 2.916 96 T HA 0.561 4.907 4.350 -0.007 0.000 0.292 96 T C -0.592 174.100 174.700 -0.013 0.000 1.055 96 T CA -0.579 61.513 62.100 -0.013 0.000 1.009 96 T CB 2.429 71.291 68.868 -0.010 0.000 1.118 96 T HN 0.266 nan 8.240 nan 0.000 0.497 97 E N 0.698 120.889 120.200 -0.015 0.000 2.413 97 E HA 0.107 4.453 4.350 -0.007 0.000 0.263 97 E C -0.174 176.418 176.600 -0.014 0.000 1.015 97 E CA 0.285 56.675 56.400 -0.016 0.000 0.916 97 E CB -0.091 29.598 29.700 -0.018 0.000 0.947 97 E HN 0.678 nan 8.360 nan 0.000 0.440 98 D N 1.544 121.935 120.400 -0.014 0.000 2.983 98 D HA -0.212 4.424 4.640 -0.007 0.000 0.225 98 D C -0.206 176.087 176.300 -0.010 0.000 1.174 98 D CA 1.419 55.411 54.000 -0.013 0.000 0.831 98 D CB -1.287 39.505 40.800 -0.013 0.000 1.104 98 D HN 0.666 nan 8.370 nan 0.000 0.421 99 D N 0.798 121.194 120.400 -0.007 0.000 2.425 99 D HA 0.105 4.741 4.640 -0.007 0.000 0.274 99 D C 1.054 177.353 176.300 -0.002 0.000 1.242 99 D CA -0.071 53.927 54.000 -0.002 0.000 1.060 99 D CB 0.231 41.033 40.800 0.004 0.000 1.112 99 D HN 0.008 nan 8.370 nan 0.000 0.561 100 D N -1.872 118.531 120.400 0.005 0.000 2.323 100 D HA -0.013 4.622 4.640 -0.007 0.000 0.239 100 D C -0.236 176.069 176.300 0.008 0.000 1.129 100 D CA -0.266 53.734 54.000 0.000 0.000 0.865 100 D CB -1.095 39.705 40.800 0.000 0.000 0.913 100 D HN 0.153 nan 8.370 nan 0.000 0.517 101 T N 1.543 116.105 114.554 0.013 0.000 2.870 101 T HA 0.176 4.522 4.350 -0.007 0.000 0.300 101 T C 0.027 174.729 174.700 0.003 0.000 0.989 101 T CA -0.239 61.874 62.100 0.021 0.000 1.139 101 T CB 0.482 69.361 68.868 0.018 0.000 0.920 101 T HN 0.127 nan 8.240 nan 0.000 0.537 102 N N 2.258 120.959 118.700 0.003 0.000 2.346 102 N HA 0.468 5.204 4.740 -0.007 0.000 0.289 102 N C -1.385 174.130 175.510 0.007 0.000 1.027 102 N CA -0.451 52.591 53.050 -0.012 0.000 0.864 102 N CB 2.260 40.721 38.487 -0.043 0.000 1.370 102 N HN 0.258 nan 8.380 nan 0.000 0.481 103 V N 1.552 121.476 119.914 0.018 0.000 2.409 103 V HA 0.338 4.454 4.120 -0.007 0.000 0.290 103 V C -0.245 175.870 176.094 0.035 0.000 1.017 103 V CA -0.649 61.683 62.300 0.054 0.000 0.841 103 V CB 1.810 33.684 31.823 0.085 0.000 1.003 103 V HN 0.636 nan 8.190 nan 0.000 0.426 104 E N 5.188 125.401 120.200 0.022 0.000 2.218 104 E HA 0.567 4.913 4.350 -0.007 0.000 0.263 104 E C -1.161 175.447 176.600 0.014 0.000 0.879 104 E CA -0.716 55.687 56.400 0.005 0.000 0.762 104 E CB 1.657 31.343 29.700 -0.023 0.000 1.166 104 E HN 0.612 nan 8.360 nan 0.000 0.415 105 L N 4.597 125.834 121.223 0.023 0.000 2.439 105 L HA 0.342 4.678 4.340 -0.007 0.000 0.269 105 L C -0.146 176.729 176.870 0.007 0.000 1.179 105 L CA -0.079 54.775 54.840 0.023 0.000 0.828 105 L CB 0.304 42.383 42.059 0.033 0.000 1.106 105 L HN 0.519 nan 8.230 nan 0.000 0.467 106 L N 0.806 122.032 121.223 0.004 0.000 2.376 106 L HA 0.523 4.859 4.340 -0.007 0.000 0.258 106 L C 0.603 177.477 176.870 0.006 0.000 1.013 106 L CA -0.757 54.084 54.840 0.001 0.000 0.822 106 L CB 1.888 43.944 42.059 -0.005 0.000 1.388 106 L HN 0.766 nan 8.230 nan 0.000 0.413 107 G N 0.769 109.573 108.800 0.007 0.000 2.338 107 G HA2 -0.041 3.914 3.960 -0.007 0.000 0.296 107 G HA3 -0.041 3.914 3.960 -0.007 0.000 0.296 107 G C 0.833 175.740 174.900 0.011 0.000 1.040 107 G CA 0.725 45.830 45.100 0.009 0.000 1.004 107 G HN 1.554 nan 8.290 nan 0.000 0.509 108 G N -1.184 107.624 108.800 0.012 0.000 2.356 108 G HA2 0.269 4.225 3.960 -0.007 0.000 0.296 108 G HA3 0.269 4.225 3.960 -0.007 0.000 0.296 108 G C 2.022 176.935 174.900 0.022 0.000 1.022 108 G CA 0.953 46.063 45.100 0.016 0.000 0.961 108 G HN 2.693 nan 8.290 nan 0.000 0.510 109 G N -1.211 107.604 108.800 0.024 0.000 2.176 109 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.253 109 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.253 109 G C 1.165 176.084 174.900 0.031 0.000 0.979 109 G CA 1.244 46.365 45.100 0.035 0.000 0.641 109 G HN 0.887 nan 8.290 nan 0.000 0.530 110 K N -0.736 119.675 120.400 0.019 0.000 2.155 110 K HA 0.111 4.426 4.320 -0.007 0.000 0.203 110 K C 1.365 177.962 176.600 -0.004 0.000 1.052 110 K CA 0.765 57.059 56.287 0.011 0.000 0.948 110 K CB 0.081 32.586 32.500 0.008 0.000 0.728 110 K HN 0.279 nan 8.250 nan 0.000 0.448 111 R N -0.889 119.606 120.500 -0.008 0.000 2.837 111 R HA 0.529 4.864 4.340 -0.007 0.000 0.271 111 R C -1.691 174.588 176.300 -0.035 0.000 0.993 111 R CA -0.529 55.552 56.100 -0.032 0.000 0.931 111 R CB 2.084 32.373 30.300 -0.020 0.000 1.206 111 R HN 0.067 nan 8.270 nan 0.000 0.474 112 A N 1.818 124.592 122.820 -0.076 0.000 2.414 112 A HA 0.610 4.926 4.320 -0.007 0.000 0.306 112 A C -1.508 176.031 177.584 -0.075 0.000 1.054 112 A CA -0.698 51.305 52.037 -0.056 0.000 0.724 112 A CB 1.212 20.192 19.000 -0.034 0.000 1.267 112 A HN 0.656 nan 8.150 nan 0.000 0.418 113 L N 2.897 124.088 121.223 -0.054 0.000 2.276 113 L HA 0.712 5.047 4.340 -0.007 0.000 0.286 113 L C -1.263 175.578 176.870 -0.048 0.000 1.061 113 L CA -0.379 54.409 54.840 -0.087 0.000 0.807 113 L CB 1.106 43.107 42.059 -0.097 0.000 1.177 113 L HN 0.443 nan 8.230 nan 0.000 0.429 114 V N 5.004 124.883 119.914 -0.059 0.000 2.531 114 V HA 0.409 4.525 4.120 -0.007 0.000 0.301 114 V C -0.695 175.392 176.094 -0.010 0.000 1.034 114 V CA -0.554 61.753 62.300 0.011 0.000 0.865 114 V CB 1.773 33.646 31.823 0.083 0.000 0.995 114 V HN 0.749 nan 8.190 nan 0.000 0.424 115 Q N 3.355 123.160 119.800 0.008 0.000 2.363 115 Q HA 0.523 4.858 4.340 -0.007 0.000 0.265 115 Q C -0.891 175.158 176.000 0.081 0.000 1.032 115 Q CA -0.591 55.222 55.803 0.017 0.000 0.746 115 Q CB 2.593 31.311 28.738 -0.034 0.000 1.237 115 Q HN 0.588 nan 8.270 nan 0.000 0.475 116 V N 4.643 124.655 119.914 0.162 0.000 2.811 116 V HA 0.151 4.267 4.120 -0.007 0.000 0.302 116 V C -1.802 174.459 176.094 0.278 0.000 1.063 116 V CA -1.245 61.195 62.300 0.233 0.000 1.088 116 V CB 0.491 32.534 31.823 0.367 0.000 0.982 116 V HN 0.628 nan 8.190 nan 0.000 0.485 117 P HA 0.108 nan 4.420 nan 0.000 0.268 117 P C 0.469 177.932 177.300 0.271 0.000 1.205 117 P CA 0.096 63.290 63.100 0.156 0.000 0.771 117 P CB 0.732 32.478 31.700 0.078 0.000 0.858 118 S N 2.245 118.079 115.700 0.223 0.000 2.423 118 S HA -0.110 4.356 4.470 -0.007 0.000 0.231 118 S C 1.991 176.750 174.600 0.266 0.000 1.014 118 S CA 1.336 59.712 58.200 0.293 0.000 0.965 118 S CB -0.629 62.646 63.200 0.126 0.000 0.785 118 S HN 0.641 nan 8.310 nan 0.000 0.495 119 A N 1.987 124.890 122.820 0.139 0.000 1.972 119 A HA -0.086 4.229 4.320 -0.007 0.000 0.219 119 A C 2.106 179.705 177.584 0.026 0.000 1.169 119 A CA 1.081 53.164 52.037 0.076 0.000 0.635 119 A CB -0.405 18.616 19.000 0.034 0.000 0.810 119 A HN 0.400 nan 8.150 nan 0.000 0.446 120 R N -1.606 118.868 120.500 -0.043 0.000 2.152 120 R HA -0.101 4.235 4.340 -0.007 0.000 0.232 120 R C 1.322 177.378 176.300 -0.408 0.000 1.117 120 R CA 1.474 57.418 56.100 -0.260 0.000 0.981 120 R CB -0.365 29.688 30.300 -0.412 0.000 0.870 120 R HN 0.620 nan 8.270 nan 0.000 0.451 121 F N 0.551 120.520 119.950 0.032 0.000 2.615 121 F HA -0.018 4.505 4.527 -0.007 0.000 0.297 121 F C 1.721 177.541 175.800 0.034 0.000 1.124 121 F CA 0.413 58.438 58.000 0.042 0.000 1.451 121 F CB -0.112 38.923 39.000 0.059 0.000 1.103 121 F HN -0.104 nan 8.300 nan 0.000 0.569 122 D N 0.385 120.865 120.400 0.133 0.000 2.123 122 D HA -0.134 4.502 4.640 -0.007 0.000 0.196 122 D C 1.993 178.322 176.300 0.048 0.000 0.992 122 D CA 1.790 55.841 54.000 0.085 0.000 0.833 122 D CB -0.368 40.468 40.800 0.059 0.000 0.954 122 D HN 0.281 nan 8.370 nan 0.000 0.455 123 V N -2.649 117.271 119.914 0.010 0.000 3.121 123 V HA 0.676 4.792 4.120 -0.007 0.000 0.344 123 V C 0.333 176.411 176.094 -0.027 0.000 1.390 123 V CA -0.467 61.828 62.300 -0.009 0.000 1.177 123 V CB -0.183 31.625 31.823 -0.024 0.000 1.163 123 V HN 0.072 nan 8.190 nan 0.000 0.484 124 A N -0.031 122.779 122.820 -0.018 0.000 2.356 124 A HA 0.934 5.249 4.320 -0.007 0.000 0.323 124 A C 1.238 178.841 177.584 0.030 0.000 1.119 124 A CA 0.000 52.022 52.037 -0.025 0.000 0.790 124 A CB 1.829 20.779 19.000 -0.083 0.000 1.273 124 A HN 0.667 nan 8.150 nan 0.000 0.452 125 A N 0.596 123.427 122.820 0.019 0.000 1.929 125 A HA 0.268 4.584 4.320 -0.007 0.000 0.216 125 A C 1.000 178.627 177.584 0.071 0.000 1.176 125 A CA 2.144 54.203 52.037 0.037 0.000 0.628 125 A CB -0.356 18.652 19.000 0.013 0.000 0.816 125 A HN 0.991 nan 8.150 nan 0.000 0.444 126 E N -3.195 117.047 120.200 0.070 0.000 2.623 126 E HA 0.448 4.794 4.350 -0.007 0.000 0.146 126 E C 0.202 176.944 176.600 0.236 0.000 0.887 126 E CA 0.001 56.464 56.400 0.105 0.000 0.843 126 E CB -0.171 29.488 29.700 -0.068 0.000 2.109 126 E HN 0.350 nan 8.360 nan 0.000 0.407 127 Y N -1.919 118.507 120.300 0.210 0.000 2.563 127 Y HA 0.575 5.121 4.550 -0.007 0.000 0.250 127 Y C 1.176 177.270 175.900 0.324 0.000 1.126 127 Y CA -0.225 58.072 58.100 0.328 0.000 1.231 127 Y CB 0.276 38.820 38.460 0.141 0.000 1.288 127 Y HN 0.202 nan 8.280 nan 0.000 0.537 128 S N 1.038 116.663 115.700 -0.126 0.000 2.507 128 S HA -0.066 4.399 4.470 -0.007 0.000 0.235 128 S C 2.169 176.818 174.600 0.081 0.000 0.988 128 S CA 0.956 59.148 58.200 -0.012 0.000 0.944 128 S CB -0.275 62.849 63.200 -0.127 0.000 0.762 128 S HN 0.683 nan 8.310 nan 0.000 0.526 129 A N 1.565 124.424 122.820 0.065 0.000 2.019 129 A HA 0.079 4.395 4.320 -0.007 0.000 0.219 129 A C 2.286 179.927 177.584 0.097 0.000 1.164 129 A CA 1.503 53.513 52.037 -0.046 0.000 0.644 129 A CB -0.842 17.932 19.000 -0.376 0.000 0.805 129 A HN 0.521 nan 8.150 nan 0.000 0.449 130 A N 0.619 123.666 122.820 0.378 0.000 1.845 130 A HA -0.047 4.269 4.320 -0.007 0.000 0.215 130 A C 0.437 178.136 177.584 0.191 0.000 1.195 130 A CA 1.690 53.963 52.037 0.394 0.000 0.616 130 A CB -1.471 17.783 19.000 0.424 0.000 0.832 130 A HN 0.497 nan 8.150 nan 0.000 0.443 131 P HA -0.076 nan 4.420 nan 0.000 0.219 131 P C 1.550 178.796 177.300 -0.089 0.000 1.150 131 P CA 0.878 63.981 63.100 0.004 0.000 0.814 131 P CB -0.157 31.540 31.700 -0.004 0.000 0.787 132 L N -0.860 120.324 121.223 -0.065 0.000 2.072 132 L HA -0.086 4.250 4.340 -0.007 0.000 0.205 132 L C 2.688 179.535 176.870 -0.037 0.000 1.079 132 L CA 1.107 55.893 54.840 -0.090 0.000 0.752 132 L CB -1.007 41.018 42.059 -0.056 0.000 0.906 132 L HN -0.180 nan 8.230 nan 0.000 0.436 133 V N -0.696 119.213 119.914 -0.008 0.000 2.379 133 V HA -0.230 3.886 4.120 -0.007 0.000 0.245 133 V C 2.548 178.671 176.094 0.048 0.000 1.044 133 V CA 2.150 64.452 62.300 0.003 0.000 1.036 133 V CB -0.588 31.227 31.823 -0.014 0.000 0.664 133 V HN 0.449 nan 8.190 nan 0.000 0.453 134 T N 0.569 115.174 114.554 0.085 0.000 2.708 134 T HA -0.171 4.174 4.350 -0.007 0.000 0.266 134 T C 2.087 176.908 174.700 0.202 0.000 1.037 134 T CA 1.748 63.951 62.100 0.171 0.000 1.146 134 T CB -0.440 68.512 68.868 0.140 0.000 0.865 134 T HN 0.559 nan 8.240 nan 0.000 0.435 135 A N 0.725 123.582 122.820 0.061 0.000 1.877 135 A HA -0.130 4.185 4.320 -0.007 0.000 0.216 135 A C 2.532 180.164 177.584 0.081 0.000 1.186 135 A CA 2.307 54.371 52.037 0.044 0.000 0.620 135 A CB -1.295 17.648 19.000 -0.094 0.000 0.822 135 A HN 0.473 nan 8.150 nan 0.000 0.443 136 T N -0.789 113.790 114.554 0.041 0.000 2.821 136 T HA 0.067 4.412 4.350 -0.007 0.000 0.267 136 T C 1.963 176.679 174.700 0.027 0.000 1.046 136 T CA 1.726 63.844 62.100 0.031 0.000 1.139 136 T CB -0.424 68.450 68.868 0.009 0.000 0.871 136 T HN 0.523 nan 8.240 nan 0.000 0.454 137 A N 0.044 122.878 122.820 0.024 0.000 1.902 137 A HA 0.085 4.401 4.320 -0.007 0.000 0.217 137 A C 1.954 179.456 177.584 -0.136 0.000 1.181 137 A CA 1.275 53.271 52.037 -0.069 0.000 0.623 137 A CB -0.974 17.971 19.000 -0.091 0.000 0.818 137 A HN 0.579 nan 8.150 nan 0.000 0.443 138 F N -0.441 119.505 119.950 -0.007 0.000 2.186 138 F HA -0.105 4.418 4.527 -0.007 0.000 0.299 138 F C 2.404 178.212 175.800 0.014 0.000 1.090 138 F CA 1.312 59.314 58.000 0.004 0.000 1.307 138 F CB -0.300 38.703 39.000 0.005 0.000 1.019 138 F HN 0.025 nan 8.300 nan 0.000 0.489 139 V N -0.235 119.771 119.914 0.154 0.000 2.261 139 V HA -0.315 3.801 4.120 -0.007 0.000 0.246 139 V C 2.211 178.338 176.094 0.055 0.000 1.047 139 V CA 1.974 64.334 62.300 0.099 0.000 1.015 139 V CB -0.696 31.169 31.823 0.069 0.000 0.642 139 V HN 0.343 nan 8.190 nan 0.000 0.446 140 Q N -0.431 119.377 119.800 0.013 0.000 2.119 140 Q HA -0.133 4.203 4.340 -0.007 0.000 0.201 140 Q C 2.373 178.350 176.000 -0.038 0.000 0.972 140 Q CA 1.642 57.435 55.803 -0.015 0.000 0.847 140 Q CB -0.361 28.355 28.738 -0.037 0.000 0.903 140 Q HN 0.679 nan 8.270 nan 0.000 0.433 141 A N 0.775 123.548 122.820 -0.079 0.000 1.930 141 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 141 A C 2.008 179.561 177.584 -0.051 0.000 1.175 141 A CA 0.876 52.841 52.037 -0.120 0.000 0.627 141 A CB -0.493 18.359 19.000 -0.247 0.000 0.815 141 A HN 0.275 nan 8.150 nan 0.000 0.443 142 I N -0.367 120.235 120.570 0.052 0.000 2.179 142 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 142 I C 2.284 178.514 176.117 0.189 0.000 1.088 142 I CA 1.396 62.806 61.300 0.182 0.000 1.357 142 I CB -0.303 37.843 38.000 0.244 0.000 1.051 142 I HN 0.296 nan 8.210 nan 0.000 0.409 143 I N 0.794 121.430 120.570 0.110 0.000 2.226 143 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 143 I C 2.078 178.220 176.117 0.043 0.000 1.100 143 I CA 1.320 62.677 61.300 0.094 0.000 1.374 143 I CB -0.454 37.574 38.000 0.046 0.000 1.057 143 I HN 0.296 nan 8.210 nan 0.000 0.413 144 N N 0.348 119.038 118.700 -0.017 0.000 2.270 144 N HA -0.182 4.554 4.740 -0.007 0.000 0.181 144 N C 1.759 177.188 175.510 -0.134 0.000 1.016 144 N CA 0.889 53.901 53.050 -0.063 0.000 0.870 144 N CB -0.231 38.210 38.487 -0.076 0.000 0.979 144 N HN 0.333 nan 8.380 nan 0.000 0.431 145 E N 0.079 120.136 120.200 -0.239 0.000 2.072 145 E HA -0.039 4.307 4.350 -0.007 0.000 0.191 145 E C 0.573 176.785 176.600 -0.647 0.000 0.985 145 E CA 1.221 57.296 56.400 -0.541 0.000 0.801 145 E CB -0.123 29.062 29.700 -0.858 0.000 0.750 145 E HN 0.323 nan 8.360 nan 0.000 0.452 146 F N -0.055 119.897 119.950 0.002 0.000 2.678 146 F HA 0.263 4.786 4.527 -0.007 0.000 0.305 146 F C 0.340 176.144 175.800 0.006 0.000 1.090 146 F CA 0.142 58.147 58.000 0.007 0.000 1.272 146 F CB 0.262 39.269 39.000 0.013 0.000 1.060 146 F HN -0.127 nan 8.300 nan 0.000 0.576 147 D N 1.180 121.634 120.400 0.089 0.000 2.723 147 D HA -0.176 4.460 4.640 -0.007 0.000 0.236 147 D C -0.312 176.045 176.300 0.095 0.000 1.138 147 D CA 0.165 54.207 54.000 0.069 0.000 0.676 147 D CB -1.032 39.797 40.800 0.049 0.000 1.069 147 D HN -0.025 nan 8.370 nan 0.000 0.430 148 V N 1.018 121.004 119.914 0.120 0.000 2.617 148 V HA 0.102 4.218 4.120 -0.007 0.000 0.304 148 V C 1.443 177.569 176.094 0.054 0.000 1.040 148 V CA 0.441 62.801 62.300 0.100 0.000 1.149 148 V CB 1.089 32.975 31.823 0.106 0.000 0.914 148 V HN 0.509 nan 8.190 nan 0.000 0.487 149 S N 5.261 120.997 115.700 0.060 0.000 2.600 149 S HA 0.176 4.642 4.470 -0.007 0.000 0.265 149 S C 1.215 175.769 174.600 -0.077 0.000 1.325 149 S CA 0.011 58.228 58.200 0.028 0.000 1.002 149 S CB 0.593 63.884 63.200 0.151 0.000 0.921 149 S HN 0.778 nan 8.310 nan 0.000 0.554 150 M N 0.911 120.360 119.600 -0.253 0.000 2.144 150 M HA -0.165 4.310 4.480 -0.007 0.000 0.260 150 M C 1.089 177.154 176.300 -0.392 0.000 1.067 150 M CA 1.843 56.910 55.300 -0.389 0.000 1.095 150 M CB -0.432 31.807 32.600 -0.602 0.000 1.365 150 M HN 0.885 nan 8.290 nan 0.000 0.406 151 Y N -0.134 120.174 120.300 0.014 0.000 2.373 151 Y HA -0.138 4.408 4.550 -0.007 0.000 0.293 151 Y C 1.844 177.751 175.900 0.013 0.000 1.129 151 Y CA 0.970 59.077 58.100 0.011 0.000 1.226 151 Y CB -0.361 38.104 38.460 0.009 0.000 1.000 151 Y HN 0.318 nan 8.280 nan 0.000 0.549 152 D N -1.267 119.203 120.400 0.116 0.000 2.423 152 D HA 0.173 4.809 4.640 -0.007 0.000 0.208 152 D C 2.076 178.404 176.300 0.046 0.000 1.068 152 D CA 0.698 54.748 54.000 0.083 0.000 0.860 152 D CB -0.124 40.725 40.800 0.082 0.000 0.992 152 D HN 0.218 nan 8.370 nan 0.000 0.504 153 A N 1.774 124.608 122.820 0.024 0.000 2.019 153 A HA -0.244 4.072 4.320 -0.007 0.000 0.219 153 A C 1.837 179.436 177.584 0.025 0.000 1.164 153 A CA 1.773 53.823 52.037 0.022 0.000 0.644 153 A CB -0.947 18.054 19.000 0.002 0.000 0.805 153 A HN 0.419 nan 8.150 nan 0.000 0.449 154 N N -0.997 117.716 118.700 0.021 0.000 2.364 154 N HA -0.158 4.578 4.740 -0.007 0.000 0.183 154 N C 1.370 176.899 175.510 0.032 0.000 1.022 154 N CA 1.649 54.714 53.050 0.025 0.000 0.883 154 N CB -0.329 38.171 38.487 0.022 0.000 0.965 154 N HN 0.308 nan 8.380 nan 0.000 0.438 155 M N 0.225 119.845 119.600 0.033 0.000 2.288 155 M HA 0.057 4.533 4.480 -0.007 0.000 0.266 155 M C 1.777 178.097 176.300 0.033 0.000 1.072 155 M CA 0.530 55.849 55.300 0.031 0.000 1.132 155 M CB -0.587 32.030 32.600 0.027 0.000 1.386 155 M HN 0.122 nan 8.290 nan 0.000 0.432 156 V N 0.697 120.634 119.914 0.039 0.000 2.287 156 V HA -0.282 3.834 4.120 -0.007 0.000 0.248 156 V C 2.503 178.628 176.094 0.051 0.000 1.053 156 V CA 1.928 64.258 62.300 0.049 0.000 1.027 156 V CB -0.911 30.951 31.823 0.065 0.000 0.646 156 V HN 0.357 nan 8.190 nan 0.000 0.447 157 K N 1.574 122.002 120.400 0.047 0.000 2.032 157 K HA -0.145 4.171 4.320 -0.007 0.000 0.209 157 K C 2.039 178.669 176.600 0.051 0.000 1.048 157 K CA 2.134 58.450 56.287 0.048 0.000 0.927 157 K CB -0.926 31.601 32.500 0.045 0.000 0.712 157 K HN 0.367 nan 8.250 nan 0.000 0.441 158 A N 0.361 123.210 122.820 0.047 0.000 1.933 158 A HA 0.020 4.336 4.320 -0.007 0.000 0.218 158 A C 2.346 179.958 177.584 0.046 0.000 1.175 158 A CA 1.961 54.028 52.037 0.050 0.000 0.628 158 A CB -0.951 18.074 19.000 0.042 0.000 0.814 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 A N -0.777 122.066 122.820 0.038 0.000 2.014 159 A HA 0.153 4.468 4.320 -0.007 0.000 0.218 159 A C 2.139 179.740 177.584 0.028 0.000 1.163 159 A CA 1.511 53.567 52.037 0.031 0.000 0.652 159 A CB -0.514 18.502 19.000 0.026 0.000 0.808 159 A HN 0.317 nan 8.150 nan 0.000 0.449 160 V N -1.230 118.702 119.914 0.031 0.000 2.273 160 V HA -0.071 4.045 4.120 -0.007 0.000 0.242 160 V C 2.079 178.171 176.094 -0.003 0.000 1.035 160 V CA 1.818 64.126 62.300 0.014 0.000 1.013 160 V CB -0.345 31.496 31.823 0.030 0.000 0.652 160 V HN 0.491 nan 8.190 nan 0.000 0.452 161 L N -0.722 120.508 121.223 0.012 0.000 2.766 161 L HA 0.575 4.910 4.340 -0.007 0.000 0.242 161 L C 0.914 177.851 176.870 0.110 0.000 1.136 161 L CA 1.163 56.003 54.840 -0.001 0.000 0.933 161 L CB 0.017 42.051 42.059 -0.041 0.000 1.241 161 L HN 0.484 nan 8.230 nan 0.000 0.522 162 G N 0.342 109.203 108.800 0.102 0.000 2.512 162 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.240 162 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.240 162 G C 0.719 175.698 174.900 0.133 0.000 1.246 162 G CA 0.222 45.392 45.100 0.118 0.000 0.919 162 G HN 0.227 nan 8.290 nan 0.000 0.577 163 R N -0.449 120.132 120.500 0.135 0.000 2.313 163 R HA 0.151 4.487 4.340 -0.007 0.000 0.199 163 R C 0.749 177.124 176.300 0.126 0.000 0.958 163 R CA 0.038 56.199 56.100 0.102 0.000 1.047 163 R CB -0.352 29.991 30.300 0.070 0.000 0.955 163 R HN 0.492 nan 8.270 nan 0.000 0.481 164 Y N 2.085 122.446 120.300 0.102 0.000 2.526 164 Y HA 0.076 4.622 4.550 -0.007 0.000 0.330 164 Y C -1.704 174.246 175.900 0.085 0.000 1.156 164 Y CA -1.656 56.516 58.100 0.119 0.000 1.419 164 Y CB 1.090 39.711 38.460 0.268 0.000 1.250 164 Y HN 0.031 nan 8.280 nan 0.000 0.540 165 P HA 0.015 nan 4.420 nan 0.000 0.272 165 P C 0.363 177.452 177.300 -0.351 0.000 1.408 165 P CA 0.173 62.699 63.100 -0.957 0.000 0.996 165 P CB 0.780 31.925 31.700 -0.924 0.000 1.481 166 Q N 2.268 121.965 119.800 -0.171 0.000 2.050 166 Q HA -0.074 4.262 4.340 -0.007 0.000 0.202 166 Q C 0.811 176.783 176.000 -0.047 0.000 0.980 166 Q CA 1.435 57.188 55.803 -0.084 0.000 0.840 166 Q CB -0.876 27.837 28.738 -0.043 0.000 0.898 166 Q HN 0.265 nan 8.270 nan 0.000 0.424 167 S N -1.150 114.547 115.700 -0.004 0.000 2.601 167 S HA 0.281 4.746 4.470 -0.007 0.000 0.271 167 S C 1.129 175.779 174.600 0.084 0.000 1.305 167 S CA -0.374 57.848 58.200 0.036 0.000 1.022 167 S CB 1.625 64.865 63.200 0.065 0.000 0.940 167 S HN 0.090 nan 8.310 nan 0.000 0.525 168 V N 1.280 121.233 119.914 0.065 0.000 2.453 168 V HA -0.047 4.069 4.120 -0.007 0.000 0.247 168 V C 1.340 177.482 176.094 0.081 0.000 1.048 168 V CA 1.515 63.871 62.300 0.093 0.000 1.049 168 V CB -0.924 30.909 31.823 0.018 0.000 0.672 168 V HN 0.839 nan 8.190 nan 0.000 0.457 169 E N -1.118 119.077 120.200 -0.008 0.000 2.322 169 E HA 0.202 4.548 4.350 -0.007 0.000 0.257 169 E C -1.060 175.515 176.600 -0.042 0.000 1.155 169 E CA -0.638 55.660 56.400 -0.170 0.000 0.936 169 E CB 0.348 29.983 29.700 -0.109 0.000 1.130 169 E HN 0.323 nan 8.360 nan 0.000 0.465 170 Y N 1.128 121.449 120.300 0.035 0.000 2.667 170 Y HA 0.155 4.701 4.550 -0.007 0.000 0.340 170 Y C 0.207 176.141 175.900 0.057 0.000 1.303 170 Y CA -0.256 57.873 58.100 0.048 0.000 1.769 170 Y CB -0.537 37.909 38.460 -0.023 0.000 1.804 170 Y HN 0.241 nan 8.280 nan 0.000 0.451 171 M N 2.163 121.872 119.600 0.182 0.000 2.143 171 M HA 0.431 4.907 4.480 -0.007 0.000 0.348 171 M C 1.009 177.370 176.300 0.101 0.000 1.375 171 M CA 0.792 56.156 55.300 0.107 0.000 1.124 171 M CB 0.116 32.763 32.600 0.079 0.000 1.669 171 M HN 0.837 nan 8.290 nan 0.000 0.469 172 G N 3.035 111.885 108.800 0.083 0.000 2.157 172 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.239 172 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.239 172 G C 0.125 175.067 174.900 0.070 0.000 0.982 172 G CA 0.036 45.175 45.100 0.066 0.000 0.650 172 G HN 1.138 nan 8.290 nan 0.000 0.527 173 A N -0.133 122.743 122.820 0.093 0.000 2.466 173 A HA 0.549 4.865 4.320 -0.007 0.000 0.238 173 A C 0.958 178.565 177.584 0.038 0.000 1.074 173 A CA 0.552 52.630 52.037 0.069 0.000 0.774 173 A CB 0.194 19.250 19.000 0.094 0.000 1.015 173 A HN 0.340 nan 8.150 nan 0.000 0.498 174 N N 0.373 119.078 118.700 0.009 0.000 2.380 174 N HA 0.234 4.970 4.740 -0.007 0.000 0.255 174 N C -0.437 175.049 175.510 -0.040 0.000 1.158 174 N CA 0.228 53.272 53.050 -0.011 0.000 0.878 174 N CB 0.042 38.521 38.487 -0.013 0.000 1.138 174 N HN 0.742 nan 8.380 nan 0.000 0.509 175 I N -2.956 117.595 120.570 -0.031 0.000 2.892 175 I HA 0.918 5.084 4.170 -0.007 0.000 0.306 175 I C -0.995 175.128 176.117 0.009 0.000 1.078 175 I CA -1.208 60.067 61.300 -0.043 0.000 1.032 175 I CB 2.345 40.299 38.000 -0.077 0.000 1.229 175 I HN -0.222 nan 8.210 nan 0.000 0.435 176 A N 2.196 125.035 122.820 0.031 0.000 2.549 176 A HA 0.871 5.187 4.320 -0.007 0.000 0.297 176 A C -0.550 177.091 177.584 0.096 0.000 1.061 176 A CA -0.353 51.711 52.037 0.045 0.000 0.690 176 A CB 1.755 20.754 19.000 -0.001 0.000 1.287 176 A HN 0.951 nan 8.150 nan 0.000 0.402 177 T N -1.095 113.489 114.554 0.050 0.000 2.901 177 T HA 0.564 4.910 4.350 -0.007 0.000 0.293 177 T C 0.924 175.494 174.700 -0.216 0.000 1.084 177 T CA -0.659 61.473 62.100 0.053 0.000 1.008 177 T CB 1.305 70.254 68.868 0.135 0.000 1.170 177 T HN 0.438 nan 8.240 nan 0.000 0.509 178 M N 0.219 119.549 119.600 -0.450 0.000 2.254 178 M HA 0.188 4.664 4.480 -0.007 0.000 0.265 178 M C 0.494 176.685 176.300 -0.181 0.000 1.066 178 M CA 0.973 55.997 55.300 -0.459 0.000 1.123 178 M CB -0.296 31.905 32.600 -0.664 0.000 1.388 178 M HN 0.453 nan 8.290 nan 0.000 0.425 179 L N 0.341 121.468 121.223 -0.159 0.000 2.466 179 L HA 0.133 4.469 4.340 -0.007 0.000 0.257 179 L C 0.005 176.865 176.870 -0.016 0.000 1.189 179 L CA -0.214 54.535 54.840 -0.153 0.000 0.813 179 L CB 0.234 42.087 42.059 -0.344 0.000 1.118 179 L HN 0.030 nan 8.230 nan 0.000 0.471 180 D N -0.302 120.105 120.400 0.013 0.000 2.533 180 D HA 0.419 5.055 4.640 -0.007 0.000 0.247 180 D C -0.571 175.825 176.300 0.160 0.000 1.056 180 D CA -0.654 53.383 54.000 0.062 0.000 1.054 180 D CB 1.732 42.535 40.800 0.004 0.000 1.400 180 D HN 0.352 nan 8.370 nan 0.000 0.533 181 I N -1.234 119.365 120.570 0.048 0.000 2.836 181 I HA 0.267 4.432 4.170 -0.007 0.000 0.285 181 I C -1.569 174.593 176.117 0.075 0.000 1.174 181 I CA -1.157 60.149 61.300 0.010 0.000 1.405 181 I CB 0.492 38.371 38.000 -0.202 0.000 1.385 181 I HN 0.166 nan 8.210 nan 0.000 0.594 182 P HA -0.113 nan 4.420 nan 0.000 0.223 182 P C 1.090 178.403 177.300 0.021 0.000 1.151 182 P CA 1.233 64.366 63.100 0.056 0.000 0.787 182 P CB 0.080 31.730 31.700 -0.082 0.000 0.788 183 Q N 0.028 119.816 119.800 -0.020 0.000 2.291 183 Q HA -0.049 4.287 4.340 -0.007 0.000 0.205 183 Q C 1.737 177.717 176.000 -0.033 0.000 0.970 183 Q CA 1.175 56.962 55.803 -0.026 0.000 0.876 183 Q CB -0.508 28.209 28.738 -0.035 0.000 0.935 183 Q HN 0.313 nan 8.270 nan 0.000 0.455 184 K N -0.383 120.000 120.400 -0.030 0.000 2.444 184 K HA 0.067 4.383 4.320 -0.007 0.000 0.193 184 K C -0.524 176.047 176.600 -0.048 0.000 1.024 184 K CA -0.229 56.029 56.287 -0.049 0.000 1.077 184 K CB 0.294 32.760 32.500 -0.056 0.000 0.833 184 K HN 0.055 nan 8.250 nan 0.000 0.517 185 L N 1.954 123.167 121.223 -0.016 0.000 2.499 185 L HA -0.053 4.283 4.340 -0.007 0.000 0.273 185 L C 1.523 178.309 176.870 -0.140 0.000 1.195 185 L CA 0.783 55.611 54.840 -0.021 0.000 0.882 185 L CB 0.426 42.515 42.059 0.049 0.000 1.133 185 L HN 0.087 nan 8.230 nan 0.000 0.483 186 E N 1.868 121.886 120.200 -0.303 0.000 2.208 186 E HA 0.047 4.392 4.350 -0.007 0.000 0.193 186 E C 0.690 176.979 176.600 -0.520 0.000 0.988 186 E CA 0.809 56.938 56.400 -0.452 0.000 0.828 186 E CB 0.396 29.717 29.700 -0.631 0.000 0.763 186 E HN 0.783 nan 8.360 nan 0.000 0.478 187 G N 0.870 109.305 108.800 -0.608 0.000 2.692 187 G HA2 0.436 4.392 3.960 -0.007 0.000 0.291 187 G HA3 0.436 4.392 3.960 -0.007 0.000 0.291 187 G C -3.043 171.872 174.900 0.026 0.000 1.423 187 G CA -1.218 43.723 45.100 -0.266 0.000 0.843 187 G HN -0.235 nan 8.290 nan 0.000 0.486 188 P HA 0.306 nan 4.420 nan 0.000 0.266 188 P C 1.017 178.432 177.300 0.192 0.000 1.195 188 P CA 1.733 64.903 63.100 0.116 0.000 0.768 188 P CB 1.051 32.796 31.700 0.075 0.000 0.838 189 G N 1.075 109.971 108.800 0.160 0.000 2.176 189 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.253 189 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.253 189 G C 0.541 175.489 174.900 0.080 0.000 0.979 189 G CA -0.203 44.965 45.100 0.112 0.000 0.641 189 G HN 0.481 nan 8.290 nan 0.000 0.530 190 Y N 0.789 121.086 120.300 -0.005 0.000 2.466 190 Y HA 0.502 5.048 4.550 -0.007 0.000 0.272 190 Y C 2.620 178.495 175.900 -0.042 0.000 1.169 190 Y CA 1.070 59.151 58.100 -0.031 0.000 1.285 190 Y CB 0.104 38.543 38.460 -0.035 0.000 1.078 190 Y HN 0.411 nan 8.280 nan 0.000 0.523 191 A N -0.194 122.666 122.820 0.066 0.000 1.930 191 A HA -0.133 4.183 4.320 -0.007 0.000 0.217 191 A C 1.935 179.434 177.584 -0.142 0.000 1.175 191 A CA 1.265 53.286 52.037 -0.027 0.000 0.627 191 A CB -0.767 18.194 19.000 -0.065 0.000 0.815 191 A HN 0.467 nan 8.150 nan 0.000 0.443 192 L N -0.943 120.193 121.223 -0.146 0.000 2.622 192 L HA -0.023 4.313 4.340 -0.007 0.000 0.233 192 L C 2.346 179.130 176.870 -0.142 0.000 1.156 192 L CA 0.317 55.059 54.840 -0.164 0.000 0.866 192 L CB -0.275 41.699 42.059 -0.141 0.000 0.980 192 L HN 0.354 nan 8.230 nan 0.000 0.448 193 R N -0.728 119.699 120.500 -0.123 0.000 2.223 193 R HA 0.036 4.372 4.340 -0.007 0.000 0.198 193 R C 0.713 176.980 176.300 -0.053 0.000 0.984 193 R CA 0.051 56.088 56.100 -0.104 0.000 1.018 193 R CB -0.053 30.170 30.300 -0.128 0.000 0.945 193 R HN 0.113 nan 8.270 nan 0.000 0.479 194 N N 1.563 120.237 118.700 -0.043 0.000 3.298 194 N HA 0.170 4.906 4.740 -0.007 0.000 0.292 194 N C -1.248 174.215 175.510 -0.079 0.000 1.271 194 N CA 0.119 53.145 53.050 -0.040 0.000 1.184 194 N CB -0.070 38.406 38.487 -0.018 0.000 1.452 194 N HN 0.112 nan 8.380 nan 0.000 0.534 195 I N 1.640 122.153 120.570 -0.096 0.000 2.503 195 I HA 0.205 4.371 4.170 -0.007 0.000 0.282 195 I C 0.232 176.259 176.117 -0.150 0.000 1.059 195 I CA -0.601 60.634 61.300 -0.109 0.000 1.081 195 I CB 1.708 39.631 38.000 -0.128 0.000 1.210 195 I HN 0.080 nan 8.210 nan 0.000 0.450 196 M N 5.063 124.497 119.600 -0.278 0.000 2.251 196 M HA 0.025 4.501 4.480 -0.007 0.000 0.343 196 M C 0.919 177.066 176.300 -0.255 0.000 1.245 196 M CA 0.466 55.540 55.300 -0.376 0.000 1.061 196 M CB 1.266 33.361 32.600 -0.841 0.000 1.723 196 M HN 0.519 nan 8.290 nan 0.000 0.449 197 V N 4.248 124.072 119.914 -0.151 0.000 2.392 197 V HA -0.303 3.813 4.120 -0.007 0.000 0.249 197 V C 1.834 177.891 176.094 -0.062 0.000 1.059 197 V CA 2.029 64.282 62.300 -0.079 0.000 1.051 197 V CB -0.871 30.933 31.823 -0.032 0.000 0.658 197 V HN 0.833 nan 8.190 nan 0.000 0.455 198 N N -0.798 117.850 118.700 -0.086 0.000 2.289 198 N HA -0.144 4.592 4.740 -0.007 0.000 0.184 198 N C 1.685 177.229 175.510 0.057 0.000 1.016 198 N CA 1.091 54.133 53.050 -0.013 0.000 0.872 198 N CB -0.394 38.089 38.487 -0.006 0.000 0.973 198 N HN 0.565 nan 8.380 nan 0.000 0.433 199 H N -0.129 118.896 119.070 -0.076 0.000 2.357 199 H HA 0.050 4.602 4.556 -0.007 0.000 0.301 199 H C 2.166 177.424 175.328 -0.116 0.000 1.082 199 H CA 0.591 56.562 56.048 -0.128 0.000 1.342 199 H CB -0.557 29.076 29.762 -0.216 0.000 1.389 199 H HN -0.024 nan 8.280 nan 0.000 0.511 200 V N 0.293 120.222 119.914 0.025 0.000 2.343 200 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 200 V C 2.643 178.749 176.094 0.020 0.000 1.051 200 V CA 1.320 63.614 62.300 -0.009 0.000 1.036 200 V CB -0.556 31.248 31.823 -0.032 0.000 0.654 200 V HN 0.199 nan 8.190 nan 0.000 0.451 201 V N 0.136 120.066 119.914 0.026 0.000 2.427 201 V HA -0.189 3.927 4.120 -0.007 0.000 0.248 201 V C 2.634 178.758 176.094 0.049 0.000 1.051 201 V CA 1.784 64.105 62.300 0.036 0.000 1.048 201 V CB -0.958 30.886 31.823 0.034 0.000 0.666 201 V HN 0.550 nan 8.190 nan 0.000 0.456 202 A N 0.113 122.967 122.820 0.057 0.000 1.898 202 A HA -0.061 4.255 4.320 -0.007 0.000 0.216 202 A C 2.389 180.016 177.584 0.072 0.000 1.181 202 A CA 1.891 53.965 52.037 0.062 0.000 0.620 202 A CB -0.701 18.339 19.000 0.066 0.000 0.819 202 A HN 0.549 nan 8.150 nan 0.000 0.442 203 A N -0.407 122.458 122.820 0.075 0.000 2.015 203 A HA -0.009 4.307 4.320 -0.007 0.000 0.219 203 A C 2.121 179.782 177.584 0.128 0.000 1.163 203 A CA 2.052 54.166 52.037 0.128 0.000 0.646 203 A CB -0.978 18.100 19.000 0.130 0.000 0.806 203 A HN 0.748 nan 8.150 nan 0.000 0.448 204 T N -2.941 111.669 114.554 0.094 0.000 3.163 204 T HA 0.429 4.775 4.350 -0.007 0.000 0.252 204 T C 0.526 175.269 174.700 0.072 0.000 1.056 204 T CA 0.219 62.372 62.100 0.088 0.000 0.947 204 T CB -0.638 68.274 68.868 0.073 0.000 1.016 204 T HN 0.581 nan 8.240 nan 0.000 0.554 205 L N 0.659 121.923 121.223 0.068 0.000 3.717 205 L HA -0.271 4.065 4.340 -0.007 0.000 0.414 205 L C 0.574 177.472 176.870 0.047 0.000 1.228 205 L CA 0.592 55.465 54.840 0.056 0.000 0.918 205 L CB -2.045 40.046 42.059 0.054 0.000 1.865 205 L HN 0.502 nan 8.230 nan 0.000 0.922 206 K N -1.675 118.752 120.400 0.046 0.000 3.130 206 K HA -0.229 4.087 4.320 -0.007 0.000 0.282 206 K C 0.525 177.147 176.600 0.037 0.000 1.145 206 K CA 1.149 57.459 56.287 0.039 0.000 0.831 206 K CB -1.240 31.281 32.500 0.034 0.000 1.226 206 K HN 0.609 nan 8.250 nan 0.000 0.478 207 N N 1.680 120.405 118.700 0.042 0.000 2.431 207 N HA 0.034 4.770 4.740 -0.007 0.000 0.265 207 N C 0.680 176.213 175.510 0.038 0.000 1.184 207 N CA 0.713 53.787 53.050 0.041 0.000 0.943 207 N CB 0.978 39.493 38.487 0.046 0.000 1.080 207 N HN 0.071 nan 8.380 nan 0.000 0.477 208 T N 4.446 119.020 114.554 0.033 0.000 2.652 208 T HA -0.127 4.219 4.350 -0.007 0.000 0.267 208 T C 1.922 176.639 174.700 0.028 0.000 1.039 208 T CA 1.169 63.285 62.100 0.026 0.000 1.153 208 T CB -0.053 68.826 68.868 0.019 0.000 0.863 208 T HN 0.485 nan 8.240 nan 0.000 0.428 209 L N 0.656 121.903 121.223 0.040 0.000 2.141 209 L HA -0.081 4.254 4.340 -0.007 0.000 0.209 209 L C 3.024 179.916 176.870 0.035 0.000 1.094 209 L CA 0.921 55.786 54.840 0.042 0.000 0.763 209 L CB -0.422 41.678 42.059 0.067 0.000 0.908 209 L HN 0.207 nan 8.230 nan 0.000 0.437 210 Q N -0.394 119.430 119.800 0.041 0.000 2.123 210 Q HA -0.091 4.245 4.340 -0.007 0.000 0.199 210 Q C 2.442 178.466 176.000 0.040 0.000 0.966 210 Q CA 1.498 57.329 55.803 0.046 0.000 0.845 210 Q CB -0.281 28.492 28.738 0.059 0.000 0.907 210 Q HN 0.513 nan 8.270 nan 0.000 0.439 211 A N 1.394 124.234 122.820 0.034 0.000 1.877 211 A HA -0.102 4.214 4.320 -0.007 0.000 0.216 211 A C 2.368 179.956 177.584 0.007 0.000 1.186 211 A CA 1.968 54.019 52.037 0.023 0.000 0.620 211 A CB -0.740 18.273 19.000 0.022 0.000 0.822 211 A HN 0.358 nan 8.150 nan 0.000 0.443 212 A N -0.195 122.628 122.820 0.005 0.000 1.908 212 A HA 0.115 4.431 4.320 -0.007 0.000 0.218 212 A C 2.500 180.076 177.584 -0.013 0.000 1.181 212 A CA 2.277 54.309 52.037 -0.009 0.000 0.627 212 A CB -0.993 18.003 19.000 -0.008 0.000 0.818 212 A HN 1.063 nan 8.150 nan 0.000 0.445 213 A N -0.660 122.161 122.820 0.002 0.000 1.873 213 A HA 0.025 4.341 4.320 -0.007 0.000 0.215 213 A C 2.129 179.713 177.584 0.001 0.000 1.186 213 A CA 1.663 53.701 52.037 0.002 0.000 0.616 213 A CB -0.628 18.382 19.000 0.018 0.000 0.823 213 A HN 0.675 nan 8.150 nan 0.000 0.442 214 L N -0.115 121.115 121.223 0.011 0.000 2.046 214 L HA -0.100 4.236 4.340 -0.007 0.000 0.208 214 L C 2.597 179.449 176.870 -0.030 0.000 1.077 214 L CA 2.611 57.455 54.840 0.006 0.000 0.747 214 L CB -0.820 41.251 42.059 0.020 0.000 0.896 214 L HN 0.352 nan 8.230 nan 0.000 0.432 215 S N -1.698 113.980 115.700 -0.037 0.000 2.368 215 S HA -0.195 4.271 4.470 -0.007 0.000 0.225 215 S C 1.894 176.450 174.600 -0.074 0.000 1.030 215 S CA 1.875 60.039 58.200 -0.060 0.000 0.999 215 S CB -0.449 62.717 63.200 -0.056 0.000 0.844 215 S HN 0.665 nan 8.310 nan 0.000 0.459 216 T N 2.326 116.840 114.554 -0.068 0.000 2.821 216 T HA 0.040 4.386 4.350 -0.007 0.000 0.267 216 T C 1.699 176.357 174.700 -0.070 0.000 1.046 216 T CA 1.401 63.449 62.100 -0.087 0.000 1.139 216 T CB -0.373 68.449 68.868 -0.076 0.000 0.871 216 T HN 0.391 nan 8.240 nan 0.000 0.454 217 I N 0.818 121.360 120.570 -0.046 0.000 2.118 217 I HA -0.192 3.974 4.170 -0.007 0.000 0.241 217 I C 2.276 178.364 176.117 -0.050 0.000 1.070 217 I CA 1.433 62.712 61.300 -0.035 0.000 1.327 217 I CB -0.405 37.586 38.000 -0.016 0.000 1.034 217 I HN 0.191 nan 8.210 nan 0.000 0.405 218 L N -0.147 121.036 121.223 -0.067 0.000 2.056 218 L HA -0.181 4.155 4.340 -0.007 0.000 0.207 218 L C 2.677 179.488 176.870 -0.098 0.000 1.078 218 L CA 1.177 55.964 54.840 -0.089 0.000 0.749 218 L CB -0.646 41.348 42.059 -0.108 0.000 0.901 218 L HN 0.247 nan 8.230 nan 0.000 0.433 219 E N -0.066 120.069 120.200 -0.107 0.000 2.051 219 E HA -0.202 4.143 4.350 -0.007 0.000 0.192 219 E C 2.257 178.786 176.600 -0.118 0.000 0.991 219 E CA 1.066 57.386 56.400 -0.133 0.000 0.799 219 E CB -0.116 29.494 29.700 -0.152 0.000 0.748 219 E HN 0.483 nan 8.360 nan 0.000 0.449 220 Q N -0.103 119.652 119.800 -0.076 0.000 2.245 220 Q HA -0.013 4.323 4.340 -0.007 0.000 0.201 220 Q C 2.147 178.223 176.000 0.126 0.000 0.955 220 Q CA 0.844 56.650 55.803 0.005 0.000 0.870 220 Q CB -0.352 28.408 28.738 0.036 0.000 0.945 220 Q HN 0.242 nan 8.270 nan 0.000 0.461 221 T N 1.414 116.007 114.554 0.065 0.000 2.746 221 T HA -0.117 4.229 4.350 -0.007 0.000 0.267 221 T C 1.861 176.600 174.700 0.066 0.000 1.039 221 T CA 1.407 63.552 62.100 0.075 0.000 1.142 221 T CB -0.163 68.692 68.868 -0.022 0.000 0.866 221 T HN 0.397 nan 8.240 nan 0.000 0.444 222 A N 1.714 124.509 122.820 -0.042 0.000 1.972 222 A HA -0.060 4.256 4.320 -0.007 0.000 0.219 222 A C 2.230 179.730 177.584 -0.139 0.000 1.169 222 A CA 1.250 53.220 52.037 -0.111 0.000 0.635 222 A CB -0.531 18.343 19.000 -0.209 0.000 0.810 222 A HN 0.304 nan 8.150 nan 0.000 0.446 223 M N -1.434 118.064 119.600 -0.168 0.000 2.279 223 M HA -0.029 4.447 4.480 -0.007 0.000 0.264 223 M C 1.772 177.853 176.300 -0.365 0.000 1.062 223 M CA 1.009 56.103 55.300 -0.343 0.000 1.099 223 M CB -1.511 30.742 32.600 -0.578 0.000 1.394 223 M HN 0.462 nan 8.290 nan 0.000 0.426 224 F N 0.663 120.510 119.950 -0.172 0.000 2.146 224 F HA -0.147 4.376 4.527 -0.006 0.000 0.298 224 F C 2.563 178.321 175.800 -0.068 0.000 1.096 224 F CA 1.498 59.441 58.000 -0.095 0.000 1.275 224 F CB -0.586 38.383 39.000 -0.051 0.000 1.008 224 F HN 0.261 nan 8.300 nan 0.000 0.480 225 E N 0.027 120.285 120.200 0.096 0.000 2.204 225 E HA -0.199 4.147 4.350 -0.007 0.000 0.194 225 E C 1.985 178.592 176.600 0.013 0.000 0.989 225 E CA 0.944 57.376 56.400 0.053 0.000 0.824 225 E CB -0.121 29.596 29.700 0.029 0.000 0.756 225 E HN 0.375 nan 8.360 nan 0.000 0.477 226 M N -1.177 118.394 119.600 -0.048 0.000 2.595 226 M HA 0.100 4.575 4.480 -0.007 0.000 0.248 226 M C 1.372 177.650 176.300 -0.037 0.000 1.119 226 M CA 0.855 56.127 55.300 -0.046 0.000 1.079 226 M CB 0.750 33.276 32.600 -0.124 0.000 1.472 226 M HN 0.336 nan 8.290 nan 0.000 0.501 227 G N 0.203 108.969 108.800 -0.058 0.000 2.179 227 G HA2 -0.272 3.683 3.960 -0.007 0.000 0.260 227 G HA3 -0.272 3.683 3.960 -0.007 0.000 0.260 227 G C 0.485 175.328 174.900 -0.095 0.000 0.977 227 G CA 0.555 45.625 45.100 -0.050 0.000 0.641 227 G HN 0.393 nan 8.290 nan 0.000 0.533 228 D N 0.428 120.717 120.400 -0.185 0.000 2.178 228 D HA 0.225 4.861 4.640 -0.007 0.000 0.202 228 D C 2.229 178.350 176.300 -0.298 0.000 0.974 228 D CA 1.428 55.308 54.000 -0.200 0.000 0.841 228 D CB -0.222 40.405 40.800 -0.289 0.000 0.953 228 D HN 0.804 nan 8.370 nan 0.000 0.478 229 A N 0.512 122.979 122.820 -0.589 0.000 2.988 229 A HA 0.373 4.689 4.320 -0.007 0.000 0.288 229 A C 0.017 177.378 177.584 -0.371 0.000 1.385 229 A CA -0.284 51.361 52.037 -0.654 0.000 1.001 229 A CB 0.030 18.043 19.000 -1.646 0.000 1.071 229 A HN -0.058 nan 8.150 nan 0.000 0.608 230 V N -0.339 119.511 119.914 -0.108 0.000 2.483 230 V HA 0.717 4.833 4.120 -0.007 0.000 0.295 230 V C 1.200 177.347 176.094 0.088 0.000 1.035 230 V CA 0.471 62.787 62.300 0.026 0.000 0.896 230 V CB 0.722 32.564 31.823 0.033 0.000 0.986 230 V HN 1.163 nan 8.190 nan 0.000 0.447 231 G N 4.334 113.199 108.800 0.109 0.000 2.543 231 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.286 231 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.286 231 G C 1.138 176.083 174.900 0.075 0.000 1.153 231 G CA 0.419 45.573 45.100 0.091 0.000 0.968 231 G HN 1.550 nan 8.290 nan 0.000 0.544 232 A N -1.076 121.728 122.820 -0.027 0.000 2.019 232 A HA 0.376 4.692 4.320 -0.007 0.000 0.219 232 A C 1.918 179.329 177.584 -0.288 0.000 1.164 232 A CA 2.428 54.343 52.037 -0.203 0.000 0.644 232 A CB -0.331 18.427 19.000 -0.403 0.000 0.805 232 A HN 0.888 nan 8.150 nan 0.000 0.449 233 F N -0.880 119.137 119.950 0.111 0.000 2.653 233 F HA 0.227 4.749 4.527 -0.008 0.000 0.304 233 F C 1.713 177.607 175.800 0.156 0.000 1.092 233 F CA -0.013 58.070 58.000 0.138 0.000 1.279 233 F CB 0.070 39.196 39.000 0.210 0.000 1.044 233 F HN 0.347 nan 8.300 nan 0.000 0.564 234 E N 1.221 121.543 120.200 0.204 0.000 2.051 234 E HA -0.254 4.092 4.350 -0.007 0.000 0.192 234 E C 2.461 179.122 176.600 0.101 0.000 0.991 234 E CA 1.345 57.854 56.400 0.182 0.000 0.799 234 E CB 0.040 29.934 29.700 0.324 0.000 0.748 234 E HN 0.365 nan 8.360 nan 0.000 0.449 235 R N 0.151 120.529 120.500 -0.203 0.000 2.096 235 R HA -0.137 4.199 4.340 -0.007 0.000 0.235 235 R C 2.494 178.725 176.300 -0.115 0.000 1.127 235 R CA 1.609 57.407 56.100 -0.505 0.000 0.968 235 R CB -0.246 29.475 30.300 -0.965 0.000 0.861 235 R HN 0.294 nan 8.270 nan 0.000 0.440 236 M N -0.136 119.469 119.600 0.008 0.000 2.159 236 M HA -0.207 4.269 4.480 -0.007 0.000 0.263 236 M C 1.717 178.047 176.300 0.051 0.000 1.063 236 M CA 1.668 56.998 55.300 0.051 0.000 1.110 236 M CB -0.173 32.500 32.600 0.123 0.000 1.374 236 M HN 0.322 nan 8.290 nan 0.000 0.411 237 H N 0.121 119.280 119.070 0.148 0.000 2.357 237 H HA -0.093 4.459 4.556 -0.007 0.000 0.301 237 H C 2.167 177.564 175.328 0.114 0.000 1.082 237 H CA 1.784 57.889 56.048 0.096 0.000 1.342 237 H CB -0.371 29.360 29.762 -0.051 0.000 1.389 237 H HN 0.424 nan 8.280 nan 0.000 0.511 238 L N 0.361 121.738 121.223 0.256 0.000 2.046 238 L HA -0.174 4.162 4.340 -0.007 0.000 0.208 238 L C 2.672 179.644 176.870 0.170 0.000 1.077 238 L CA 0.737 55.714 54.840 0.227 0.000 0.747 238 L CB -0.404 41.793 42.059 0.230 0.000 0.896 238 L HN 0.165 nan 8.230 nan 0.000 0.432 239 L N -0.608 120.713 121.223 0.163 0.000 2.083 239 L HA -0.129 4.207 4.340 -0.007 0.000 0.209 239 L C 2.634 179.680 176.870 0.294 0.000 1.083 239 L CA 1.222 56.216 54.840 0.257 0.000 0.752 239 L CB -1.005 41.177 42.059 0.206 0.000 0.899 239 L HN 0.312 nan 8.230 nan 0.000 0.433 240 G N 0.250 109.187 108.800 0.228 0.000 2.421 240 G HA2 -0.289 3.666 3.960 -0.007 0.000 0.216 240 G HA3 -0.289 3.666 3.960 -0.007 0.000 0.216 240 G C 1.551 176.480 174.900 0.048 0.000 1.171 240 G CA 0.802 46.028 45.100 0.210 0.000 0.775 240 G HN 0.234 nan 8.290 nan 0.000 0.543 241 L N 1.529 122.760 121.223 0.012 0.000 1.990 241 L HA -0.010 4.326 4.340 -0.007 0.000 0.213 241 L C 3.009 179.885 176.870 0.010 0.000 1.072 241 L CA 2.609 57.448 54.840 -0.002 0.000 0.755 241 L CB -0.841 41.243 42.059 0.042 0.000 0.889 241 L HN 0.242 nan 8.230 nan 0.000 0.432 242 A N -1.737 121.103 122.820 0.033 0.000 1.855 242 A HA -0.197 4.118 4.320 -0.007 0.000 0.215 242 A C 2.134 179.624 177.584 -0.156 0.000 1.191 242 A CA 1.920 53.909 52.037 -0.080 0.000 0.613 242 A CB -1.075 17.857 19.000 -0.114 0.000 0.829 242 A HN 0.577 nan 8.150 nan 0.000 0.442 243 Y N -0.984 119.325 120.300 0.015 0.000 2.314 243 Y HA -0.024 4.522 4.550 -0.006 0.000 0.294 243 Y C 2.654 178.532 175.900 -0.036 0.000 1.119 243 Y CA 1.609 59.697 58.100 -0.020 0.000 1.179 243 Y CB -0.046 38.403 38.460 -0.019 0.000 1.025 243 Y HN 0.425 nan 8.280 nan 0.000 0.541 244 Q N -0.942 118.928 119.800 0.116 0.000 2.250 244 Q HA 0.023 4.358 4.340 -0.007 0.000 0.200 244 Q C 2.001 177.998 176.000 -0.005 0.000 0.941 244 Q CA 1.095 56.921 55.803 0.039 0.000 0.872 244 Q CB 0.009 28.776 28.738 0.048 0.000 0.965 244 Q HN 0.487 nan 8.270 nan 0.000 0.480 245 G N -0.421 108.368 108.800 -0.018 0.000 2.743 245 G HA2 0.104 4.060 3.960 -0.007 0.000 0.206 245 G HA3 0.104 4.060 3.960 -0.007 0.000 0.206 245 G C 0.933 175.820 174.900 -0.023 0.000 1.115 245 G CA -0.144 44.939 45.100 -0.029 0.000 0.782 245 G HN 0.202 nan 8.290 nan 0.000 0.524 246 M N 0.455 120.034 119.600 -0.035 0.000 2.589 246 M HA 0.308 4.784 4.480 -0.007 0.000 0.344 246 M C 0.598 176.869 176.300 -0.048 0.000 1.168 246 M CA -0.327 54.951 55.300 -0.037 0.000 0.956 246 M CB 0.545 33.119 32.600 -0.042 0.000 1.370 246 M HN 0.098 nan 8.290 nan 0.000 0.518 247 N N 1.915 120.585 118.700 -0.050 0.000 2.735 247 N HA -0.151 4.585 4.740 -0.007 0.000 0.248 247 N C -0.336 175.108 175.510 -0.109 0.000 1.083 247 N CA 0.704 53.723 53.050 -0.052 0.000 0.703 247 N CB -0.542 37.942 38.487 -0.006 0.000 1.005 247 N HN 0.583 nan 8.380 nan 0.000 0.550 248 A N 0.424 123.103 122.820 -0.235 0.000 2.540 248 A HA 0.323 4.638 4.320 -0.007 0.000 0.239 248 A C 1.087 178.507 177.584 -0.274 0.000 1.061 248 A CA 0.768 52.584 52.037 -0.368 0.000 0.758 248 A CB 0.139 18.588 19.000 -0.917 0.000 0.991 248 A HN 0.563 nan 8.150 nan 0.000 0.502 249 D N 0.084 120.452 120.400 -0.054 0.000 3.077 249 D HA -0.215 4.420 4.640 -0.007 0.000 0.217 249 D C 0.502 176.641 176.300 -0.269 0.000 1.162 249 D CA 1.898 55.913 54.000 0.026 0.000 0.943 249 D CB -1.341 39.531 40.800 0.120 0.000 1.122 249 D HN 0.894 nan 8.370 nan 0.000 0.413 250 N N -1.774 116.614 118.700 -0.520 0.000 2.782 250 N HA -0.237 4.499 4.740 -0.007 0.000 0.251 250 N C 0.805 176.179 175.510 -0.227 0.000 1.101 250 N CA 1.013 53.674 53.050 -0.650 0.000 0.764 250 N CB -1.119 36.612 38.487 -1.260 0.000 1.122 250 N HN 0.410 nan 8.380 nan 0.000 0.561 251 L N -0.696 120.448 121.223 -0.131 0.000 2.072 251 L HA 0.138 4.474 4.340 -0.007 0.000 0.205 251 L C 1.887 178.730 176.870 -0.045 0.000 1.079 251 L CA 1.539 56.330 54.840 -0.082 0.000 0.752 251 L CB -0.532 41.467 42.059 -0.099 0.000 0.906 251 L HN 0.123 nan 8.230 nan 0.000 0.436 252 V N -0.508 119.393 119.914 -0.022 0.000 2.295 252 V HA -0.297 3.819 4.120 -0.007 0.000 0.246 252 V C 2.340 178.441 176.094 0.011 0.000 1.049 252 V CA 2.103 64.394 62.300 -0.014 0.000 1.024 252 V CB -0.801 31.020 31.823 -0.003 0.000 0.648 252 V HN 0.516 nan 8.190 nan 0.000 0.447 253 F N 1.458 121.343 119.950 -0.109 0.000 2.069 253 F HA -0.244 4.278 4.527 -0.007 0.000 0.298 253 F C 2.231 177.979 175.800 -0.087 0.000 1.113 253 F CA 2.288 60.229 58.000 -0.098 0.000 1.214 253 F CB -0.315 38.608 39.000 -0.128 0.000 0.978 253 F HN 0.215 nan 8.300 nan 0.000 0.474 254 D N 0.213 120.691 120.400 0.131 0.000 2.178 254 D HA -0.113 4.523 4.640 -0.007 0.000 0.202 254 D C 2.432 178.710 176.300 -0.036 0.000 0.974 254 D CA 1.088 55.122 54.000 0.056 0.000 0.841 254 D CB -0.346 40.482 40.800 0.046 0.000 0.953 254 D HN 0.334 nan 8.370 nan 0.000 0.478 255 L N 0.104 121.301 121.223 -0.043 0.000 2.056 255 L HA -0.123 4.213 4.340 -0.007 0.000 0.207 255 L C 2.468 179.292 176.870 -0.076 0.000 1.078 255 L CA 0.514 55.328 54.840 -0.043 0.000 0.749 255 L CB -0.245 41.796 42.059 -0.030 0.000 0.901 255 L HN -0.064 nan 8.230 nan 0.000 0.433 256 V N 0.053 119.888 119.914 -0.131 0.000 2.343 256 V HA -0.318 3.797 4.120 -0.007 0.000 0.247 256 V C 2.550 178.522 176.094 -0.202 0.000 1.051 256 V CA 1.904 64.102 62.300 -0.170 0.000 1.036 256 V CB -0.520 31.171 31.823 -0.219 0.000 0.654 256 V HN 0.429 nan 8.190 nan 0.000 0.451 257 K N 0.352 120.582 120.400 -0.283 0.000 2.032 257 K HA -0.187 4.129 4.320 -0.007 0.000 0.209 257 K C 2.140 178.674 176.600 -0.111 0.000 1.048 257 K CA 1.675 57.822 56.287 -0.233 0.000 0.927 257 K CB -0.365 31.996 32.500 -0.232 0.000 0.712 257 K HN 0.432 nan 8.250 nan 0.000 0.441 258 A N 0.813 123.588 122.820 -0.075 0.000 2.015 258 A HA -0.088 4.228 4.320 -0.007 0.000 0.219 258 A C 1.431 178.997 177.584 -0.031 0.000 1.163 258 A CA 1.409 53.424 52.037 -0.036 0.000 0.646 258 A CB -0.170 18.820 19.000 -0.016 0.000 0.806 258 A HN 0.401 nan 8.150 nan 0.000 0.448 259 N N -1.321 117.354 118.700 -0.042 0.000 2.171 259 N HA 0.043 4.779 4.740 -0.007 0.000 0.212 259 N C 1.503 176.993 175.510 -0.033 0.000 1.184 259 N CA 0.744 53.779 53.050 -0.025 0.000 0.888 259 N CB 0.534 39.014 38.487 -0.011 0.000 1.038 259 N HN 0.417 nan 8.380 nan 0.000 0.517 260 G N 1.362 110.130 108.800 -0.055 0.000 2.448 260 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.218 260 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.218 260 G C 1.618 176.497 174.900 -0.036 0.000 1.135 260 G CA 0.520 45.587 45.100 -0.054 0.000 0.784 260 G HN 0.213 nan 8.290 nan 0.000 0.543 261 K N -0.025 120.357 120.400 -0.030 0.000 2.116 261 K HA 0.069 4.385 4.320 -0.007 0.000 0.203 261 K C 1.509 178.102 176.600 -0.012 0.000 1.052 261 K CA 1.186 57.461 56.287 -0.019 0.000 0.952 261 K CB 0.128 32.619 32.500 -0.016 0.000 0.729 261 K HN 0.301 nan 8.250 nan 0.000 0.446 262 E N -0.441 119.753 120.200 -0.009 0.000 2.712 262 E HA 0.100 4.446 4.350 -0.007 0.000 0.221 262 E C 0.234 176.834 176.600 0.000 0.000 0.943 262 E CA -0.404 55.994 56.400 -0.004 0.000 1.259 262 E CB 1.345 31.044 29.700 -0.001 0.000 1.167 262 E HN 0.195 nan 8.360 nan 0.000 0.569 263 G N 1.300 110.100 108.800 -0.001 0.000 2.616 263 G HA2 0.380 4.336 3.960 -0.007 0.000 0.268 263 G HA3 0.380 4.336 3.960 -0.007 0.000 0.268 263 G C 0.223 175.131 174.900 0.014 0.000 1.213 263 G CA 0.200 45.304 45.100 0.007 0.000 0.926 263 G HN 0.066 nan 8.290 nan 0.000 0.523 264 T N -3.665 110.904 114.554 0.025 0.000 2.831 264 T HA 0.393 4.739 4.350 -0.007 0.000 0.287 264 T C 1.185 175.920 174.700 0.060 0.000 1.070 264 T CA -0.191 61.930 62.100 0.035 0.000 1.010 264 T CB 1.257 70.143 68.868 0.030 0.000 1.264 264 T HN 0.214 nan 8.240 nan 0.000 0.532 265 V N 1.052 121.014 119.914 0.081 0.000 2.332 265 V HA -0.005 4.111 4.120 -0.007 0.000 0.248 265 V C 2.879 179.049 176.094 0.127 0.000 1.055 265 V CA 2.572 64.955 62.300 0.139 0.000 1.038 265 V CB -1.440 30.484 31.823 0.168 0.000 0.651 265 V HN 1.096 nan 8.190 nan 0.000 0.450 266 G N 0.057 108.905 108.800 0.080 0.000 2.408 266 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.217 266 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.217 266 G C 1.857 176.787 174.900 0.049 0.000 1.150 266 G CA 1.276 46.409 45.100 0.055 0.000 0.776 266 G HN 0.648 nan 8.290 nan 0.000 0.542 267 S N 0.214 115.943 115.700 0.047 0.000 2.406 267 S HA -0.045 4.421 4.470 -0.007 0.000 0.228 267 S C 2.264 176.895 174.600 0.051 0.000 1.020 267 S CA 1.216 59.439 58.200 0.039 0.000 0.965 267 S CB -0.297 62.920 63.200 0.028 0.000 0.798 267 S HN 0.091 nan 8.310 nan 0.000 0.488 268 V N 2.214 122.173 119.914 0.075 0.000 2.343 268 V HA -0.110 4.006 4.120 -0.007 0.000 0.247 268 V C 2.458 178.634 176.094 0.136 0.000 1.051 268 V CA 1.738 64.100 62.300 0.102 0.000 1.036 268 V CB -0.798 31.102 31.823 0.128 0.000 0.654 268 V HN 0.484 nan 8.190 nan 0.000 0.451 269 I N 0.548 121.193 120.570 0.126 0.000 2.163 269 I HA -0.293 3.872 4.170 -0.007 0.000 0.243 269 I C 2.681 178.817 176.117 0.032 0.000 1.085 269 I CA 1.688 63.006 61.300 0.031 0.000 1.347 269 I CB -0.566 37.380 38.000 -0.090 0.000 1.044 269 I HN 0.310 nan 8.210 nan 0.000 0.408 270 A N 0.260 123.097 122.820 0.028 0.000 1.902 270 A HA -0.245 4.071 4.320 -0.007 0.000 0.217 270 A C 1.928 179.529 177.584 0.028 0.000 1.181 270 A CA 2.146 54.193 52.037 0.017 0.000 0.623 270 A CB -0.582 18.429 19.000 0.019 0.000 0.818 270 A HN 0.345 nan 8.150 nan 0.000 0.443 271 D N -0.458 119.967 120.400 0.042 0.000 2.144 271 D HA -0.105 4.531 4.640 -0.007 0.000 0.200 271 D C 1.850 178.188 176.300 0.064 0.000 0.978 271 D CA 0.650 54.677 54.000 0.045 0.000 0.833 271 D CB -0.226 40.597 40.800 0.039 0.000 0.961 271 D HN 0.301 nan 8.370 nan 0.000 0.470 272 L N 0.692 121.968 121.223 0.089 0.000 2.072 272 L HA -0.079 4.257 4.340 -0.007 0.000 0.205 272 L C 2.033 179.000 176.870 0.161 0.000 1.079 272 L CA 1.035 55.952 54.840 0.127 0.000 0.752 272 L CB -0.546 41.608 42.059 0.157 0.000 0.906 272 L HN -0.078 nan 8.230 nan 0.000 0.436 273 V N 0.631 120.610 119.914 0.108 0.000 2.332 273 V HA -0.303 3.813 4.120 -0.007 0.000 0.248 273 V C 2.643 178.729 176.094 -0.013 0.000 1.055 273 V CA 2.003 64.321 62.300 0.030 0.000 1.038 273 V CB -0.644 31.111 31.823 -0.113 0.000 0.651 273 V HN 0.543 nan 8.190 nan 0.000 0.450 274 E N 0.555 120.761 120.200 0.009 0.000 2.070 274 E HA -0.340 4.006 4.350 -0.007 0.000 0.197 274 E C 2.365 179.003 176.600 0.064 0.000 1.004 274 E CA 2.008 58.422 56.400 0.024 0.000 0.805 274 E CB -0.116 29.602 29.700 0.030 0.000 0.744 274 E HN 0.427 nan 8.360 nan 0.000 0.451 275 R N 0.600 121.164 120.500 0.106 0.000 2.090 275 R HA 0.009 4.345 4.340 -0.007 0.000 0.228 275 R C 2.023 178.466 176.300 0.238 0.000 1.110 275 R CA 1.672 57.866 56.100 0.156 0.000 0.973 275 R CB -0.819 29.569 30.300 0.146 0.000 0.869 275 R HN 0.223 nan 8.270 nan 0.000 0.440 276 A N 0.640 123.622 122.820 0.270 0.000 1.933 276 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 276 A C 2.035 179.640 177.584 0.035 0.000 1.175 276 A CA 1.486 53.623 52.037 0.167 0.000 0.628 276 A CB -0.672 18.502 19.000 0.289 0.000 0.814 276 A HN 0.367 nan 8.150 nan 0.000 0.444 277 L N 0.008 121.245 121.223 0.022 0.000 2.056 277 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 277 L C 2.315 179.209 176.870 0.040 0.000 1.078 277 L CA 2.458 57.307 54.840 0.016 0.000 0.749 277 L CB -0.606 41.465 42.059 0.019 0.000 0.901 277 L HN 0.559 nan 8.230 nan 0.000 0.433 278 E N -0.460 119.776 120.200 0.061 0.000 2.118 278 E HA -0.264 4.082 4.350 -0.007 0.000 0.195 278 E C 0.952 177.593 176.600 0.068 0.000 0.992 278 E CA 1.698 58.138 56.400 0.066 0.000 0.804 278 E CB -0.023 29.724 29.700 0.077 0.000 0.741 278 E HN 0.562 nan 8.360 nan 0.000 0.458 279 D N -1.356 119.094 120.400 0.084 0.000 2.340 279 D HA 0.105 4.740 4.640 -0.007 0.000 0.220 279 D C 0.980 177.289 176.300 0.015 0.000 1.039 279 D CA 0.881 54.928 54.000 0.079 0.000 0.866 279 D CB 0.505 41.404 40.800 0.165 0.000 0.913 279 D HN 0.387 nan 8.370 nan 0.000 0.523 280 G N 0.217 109.015 108.800 -0.004 0.000 2.143 280 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.249 280 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.249 280 G C 1.229 176.091 174.900 -0.064 0.000 0.981 280 G CA 0.461 45.549 45.100 -0.021 0.000 0.665 280 G HN 0.318 nan 8.290 nan 0.000 0.528 281 V N 0.565 120.401 119.914 -0.130 0.000 2.591 281 V HA 0.214 4.330 4.120 -0.007 0.000 0.249 281 V C 1.616 177.647 176.094 -0.105 0.000 1.053 281 V CA 2.065 64.252 62.300 -0.189 0.000 1.068 281 V CB -0.374 31.166 31.823 -0.471 0.000 0.689 281 V HN 0.775 nan 8.190 nan 0.000 0.462 282 I N -1.523 118.990 120.570 -0.095 0.000 3.108 282 I HA 0.700 4.866 4.170 -0.007 0.000 0.312 282 I C -0.789 175.322 176.117 -0.010 0.000 1.095 282 I CA -1.013 60.222 61.300 -0.109 0.000 1.000 282 I CB 2.372 40.214 38.000 -0.264 0.000 1.229 282 I HN 0.087 nan 8.210 nan 0.000 0.454 283 K N 1.690 122.112 120.400 0.036 0.000 2.555 283 K HA 0.587 4.903 4.320 -0.007 0.000 0.279 283 K C -1.763 174.829 176.600 -0.013 0.000 0.986 283 K CA -0.903 55.408 56.287 0.041 0.000 0.880 283 K CB 2.242 34.729 32.500 -0.022 0.000 1.474 283 K HN 0.451 nan 8.250 nan 0.000 0.433 284 V N 2.233 122.049 119.914 -0.162 0.000 2.479 284 V HA -0.006 4.110 4.120 -0.007 0.000 0.281 284 V C 1.347 177.295 176.094 -0.242 0.000 1.031 284 V CA 0.298 62.351 62.300 -0.412 0.000 1.038 284 V CB 0.747 32.329 31.823 -0.402 0.000 0.981 284 V HN 1.016 nan 8.190 nan 0.000 0.478 285 E N 4.320 124.381 120.200 -0.233 0.000 2.201 285 E HA 0.131 4.476 4.350 -0.007 0.000 0.193 285 E C 0.760 177.283 176.600 -0.129 0.000 0.957 285 E CA 0.318 56.630 56.400 -0.146 0.000 0.858 285 E CB 0.523 30.151 29.700 -0.121 0.000 0.816 285 E HN 0.642 nan 8.360 nan 0.000 0.475 286 K N 0.169 120.481 120.400 -0.147 0.000 2.551 286 K HA 0.189 4.505 4.320 -0.007 0.000 0.269 286 K C -1.606 174.930 176.600 -0.107 0.000 0.949 286 K CA -0.669 55.562 56.287 -0.093 0.000 0.849 286 K CB 1.812 34.278 32.500 -0.055 0.000 1.411 286 K HN -0.142 nan 8.250 nan 0.000 0.432 287 E N 3.634 123.793 120.200 -0.069 0.000 2.145 287 E HA 0.284 4.630 4.350 -0.007 0.000 0.270 287 E C -0.277 176.326 176.600 0.004 0.000 0.906 287 E CA -0.449 55.922 56.400 -0.049 0.000 0.761 287 E CB 1.692 31.363 29.700 -0.049 0.000 1.116 287 E HN 0.449 nan 8.360 nan 0.000 0.408 288 L N 0.635 121.898 121.223 0.066 0.000 2.874 288 L HA 0.348 4.683 4.340 -0.007 0.000 0.229 288 L C 0.683 177.594 176.870 0.069 0.000 1.200 288 L CA -0.698 54.184 54.840 0.070 0.000 0.976 288 L CB 0.394 42.511 42.059 0.097 0.000 1.887 288 L HN 0.314 nan 8.230 nan 0.000 0.543 289 T N 0.688 115.276 114.554 0.057 0.000 2.738 289 T HA 0.056 4.402 4.350 -0.007 0.000 0.293 289 T C -0.495 174.254 174.700 0.083 0.000 0.913 289 T CA -0.107 62.021 62.100 0.046 0.000 1.103 289 T CB -0.177 68.704 68.868 0.021 0.000 0.880 289 T HN 0.541 nan 8.240 nan 0.000 0.526 290 D N 1.752 122.195 120.400 0.072 0.000 2.751 290 D HA -0.207 4.429 4.640 -0.007 0.000 0.233 290 D C -0.551 175.843 176.300 0.158 0.000 1.149 290 D CA 1.148 55.197 54.000 0.081 0.000 0.682 290 D CB -1.219 39.620 40.800 0.066 0.000 1.068 290 D HN 0.741 nan 8.370 nan 0.000 0.429 291 Y N -0.521 119.771 120.300 -0.014 0.000 2.436 291 Y HA 0.304 4.850 4.550 -0.006 0.000 0.327 291 Y C -1.036 174.834 175.900 -0.050 0.000 1.138 291 Y CA -0.941 57.154 58.100 -0.008 0.000 1.042 291 Y CB 1.216 39.680 38.460 0.007 0.000 1.302 291 Y HN -0.267 nan 8.280 nan 0.000 0.439 292 K N 5.184 125.305 120.400 -0.465 0.000 2.183 292 K HA 0.572 4.888 4.320 -0.007 0.000 0.274 292 K C -1.186 175.072 176.600 -0.569 0.000 1.009 292 K CA -0.938 55.069 56.287 -0.467 0.000 0.888 292 K CB 1.874 34.024 32.500 -0.584 0.000 1.078 292 K HN 0.396 nan 8.250 nan 0.000 0.459 293 V N 4.644 124.370 119.914 -0.313 0.000 2.385 293 V HA 0.153 4.269 4.120 -0.007 0.000 0.269 293 V C -0.551 175.340 176.094 -0.339 0.000 1.043 293 V CA -0.658 61.545 62.300 -0.161 0.000 0.906 293 V CB -0.341 31.473 31.823 -0.015 0.000 0.995 293 V HN 0.539 nan 8.190 nan 0.000 0.467 294 Y N 2.775 122.964 120.300 -0.186 0.000 2.320 294 Y HA 0.691 5.237 4.550 -0.006 0.000 0.324 294 Y C 0.915 176.667 175.900 -0.246 0.000 1.190 294 Y CA 0.127 58.086 58.100 -0.236 0.000 1.215 294 Y CB 1.662 39.925 38.460 -0.329 0.000 1.221 294 Y HN 0.724 nan 8.280 nan 0.000 0.486 295 G N -0.049 108.697 108.800 -0.091 0.000 2.630 295 G HA2 0.562 4.518 3.960 -0.007 0.000 0.296 295 G HA3 0.562 4.518 3.960 -0.007 0.000 0.296 295 G C -1.395 173.412 174.900 -0.155 0.000 1.285 295 G CA -0.775 44.246 45.100 -0.132 0.000 0.958 295 G HN 0.515 nan 8.290 nan 0.000 0.479 296 T N -1.080 113.385 114.554 -0.148 0.000 2.916 296 T HA 0.426 4.772 4.350 -0.007 0.000 0.305 296 T C -0.711 173.952 174.700 -0.063 0.000 1.119 296 T CA -0.609 61.425 62.100 -0.111 0.000 1.008 296 T CB 1.824 70.620 68.868 -0.120 0.000 1.129 296 T HN 0.282 nan 8.240 nan 0.000 0.480 297 D N 2.143 122.518 120.400 -0.043 0.000 2.340 297 D HA 0.170 4.806 4.640 -0.007 0.000 0.217 297 D C -0.263 176.030 176.300 -0.011 0.000 1.081 297 D CA 0.226 54.210 54.000 -0.027 0.000 0.842 297 D CB 0.535 41.321 40.800 -0.023 0.000 0.934 297 D HN 0.494 nan 8.370 nan 0.000 0.511 298 D N 0.543 120.944 120.400 0.002 0.000 2.381 298 D HA 0.084 4.720 4.640 -0.007 0.000 0.245 298 D C 0.898 177.244 176.300 0.076 0.000 1.297 298 D CA -0.398 53.616 54.000 0.022 0.000 0.931 298 D CB 0.537 41.340 40.800 0.005 0.000 1.334 298 D HN -0.221 nan 8.370 nan 0.000 0.535 299 L N 2.133 123.410 121.223 0.090 0.000 2.083 299 L HA 0.024 4.360 4.340 -0.007 0.000 0.209 299 L C 2.552 179.555 176.870 0.223 0.000 1.083 299 L CA 1.885 56.837 54.840 0.186 0.000 0.752 299 L CB -0.393 41.735 42.059 0.115 0.000 0.899 299 L HN 0.490 nan 8.230 nan 0.000 0.433 300 A N -1.223 121.682 122.820 0.142 0.000 1.933 300 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 300 A C 2.290 179.901 177.584 0.046 0.000 1.175 300 A CA 2.100 54.199 52.037 0.102 0.000 0.628 300 A CB -0.517 18.514 19.000 0.053 0.000 0.814 300 A HN 0.374 nan 8.150 nan 0.000 0.444 301 M N -1.024 118.594 119.600 0.030 0.000 2.156 301 M HA -0.045 4.430 4.480 -0.007 0.000 0.264 301 M C 1.930 178.200 176.300 -0.050 0.000 1.067 301 M CA 1.410 56.686 55.300 -0.040 0.000 1.131 301 M CB -0.574 31.974 32.600 -0.086 0.000 1.368 301 M HN 0.698 nan 8.290 nan 0.000 0.416 302 W N 0.726 121.947 121.300 -0.131 0.000 2.338 302 W HA -0.320 4.337 4.660 -0.005 0.000 0.304 302 W C 1.756 178.265 176.519 -0.016 0.000 1.212 302 W CA 1.943 59.226 57.345 -0.103 0.000 1.264 302 W CB -0.792 28.627 29.460 -0.068 0.000 1.142 302 W HN 0.435 nan 8.180 nan 0.000 0.512 303 N N 1.045 119.584 118.700 -0.267 0.000 2.104 303 N HA -0.197 4.539 4.740 -0.007 0.000 0.190 303 N C 1.995 177.277 175.510 -0.380 0.000 1.024 303 N CA 2.962 55.747 53.050 -0.441 0.000 0.853 303 N CB -0.766 37.554 38.487 -0.277 0.000 1.008 303 N HN 0.132 nan 8.380 nan 0.000 0.424 304 A N -0.931 121.783 122.820 -0.177 0.000 1.930 304 A HA -0.099 4.217 4.320 -0.007 0.000 0.217 304 A C 1.931 179.453 177.584 -0.103 0.000 1.175 304 A CA 1.038 53.039 52.037 -0.060 0.000 0.627 304 A CB -1.004 17.994 19.000 -0.003 0.000 0.815 304 A HN 0.447 nan 8.150 nan 0.000 0.443 305 Y N -0.031 120.023 120.300 -0.411 0.000 2.145 305 Y HA -0.095 4.451 4.550 -0.006 0.000 0.286 305 Y C 2.958 178.642 175.900 -0.360 0.000 1.145 305 Y CA 0.632 58.522 58.100 -0.350 0.000 1.148 305 Y CB -0.851 37.452 38.460 -0.262 0.000 0.981 305 Y HN 0.323 nan 8.280 nan 0.000 0.507 306 A N -0.216 122.299 122.820 -0.509 0.000 1.940 306 A HA -0.140 4.176 4.320 -0.007 0.000 0.219 306 A C 2.458 179.924 177.584 -0.195 0.000 1.176 306 A CA 1.866 53.620 52.037 -0.471 0.000 0.631 306 A CB -1.188 17.253 19.000 -0.932 0.000 0.814 306 A HN 0.405 nan 8.150 nan 0.000 0.446 307 A N -0.152 122.543 122.820 -0.209 0.000 1.898 307 A HA 0.190 4.506 4.320 -0.007 0.000 0.216 307 A C 2.510 180.031 177.584 -0.105 0.000 1.181 307 A CA 1.969 53.944 52.037 -0.102 0.000 0.620 307 A CB -1.011 18.039 19.000 0.084 0.000 0.819 307 A HN 1.043 nan 8.150 nan 0.000 0.442 308 A N -0.342 122.435 122.820 -0.072 0.000 1.883 308 A HA 0.082 4.398 4.320 -0.007 0.000 0.217 308 A C 2.441 179.951 177.584 -0.123 0.000 1.186 308 A CA 2.027 54.025 52.037 -0.066 0.000 0.624 308 A CB -1.482 17.489 19.000 -0.048 0.000 0.822 308 A HN 0.763 nan 8.150 nan 0.000 0.444 309 G N -0.179 108.552 108.800 -0.114 0.000 2.440 309 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.218 309 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.218 309 G C 1.500 176.121 174.900 -0.465 0.000 1.154 309 G CA 1.300 46.352 45.100 -0.079 0.000 0.767 309 G HN 0.538 nan 8.290 nan 0.000 0.552 310 L N 0.032 120.738 121.223 -0.862 0.000 2.046 310 L HA 0.048 4.384 4.340 -0.007 0.000 0.208 310 L C 2.670 179.250 176.870 -0.482 0.000 1.077 310 L CA 2.416 56.569 54.840 -1.144 0.000 0.747 310 L CB -0.439 41.171 42.059 -0.749 0.000 0.896 310 L HN 0.274 nan 8.230 nan 0.000 0.432 311 M N -0.090 119.346 119.600 -0.274 0.000 2.080 311 M HA -0.116 4.360 4.480 -0.007 0.000 0.260 311 M C 2.210 178.434 176.300 -0.128 0.000 1.068 311 M CA 2.210 57.420 55.300 -0.150 0.000 1.109 311 M CB -0.831 31.716 32.600 -0.090 0.000 1.342 311 M HN 0.302 nan 8.290 nan 0.000 0.405 312 A N -0.407 122.335 122.820 -0.130 0.000 1.933 312 A HA 0.070 4.386 4.320 -0.007 0.000 0.218 312 A C 2.353 179.893 177.584 -0.074 0.000 1.175 312 A CA 1.997 53.981 52.037 -0.087 0.000 0.628 312 A CB -1.398 17.561 19.000 -0.068 0.000 0.814 312 A HN 0.664 nan 8.150 nan 0.000 0.444 313 A N -1.099 121.659 122.820 -0.103 0.000 1.969 313 A HA -0.038 4.278 4.320 -0.007 0.000 0.218 313 A C 2.274 179.844 177.584 -0.024 0.000 1.169 313 A CA 2.148 54.167 52.037 -0.029 0.000 0.635 313 A CB -1.100 17.916 19.000 0.026 0.000 0.810 313 A HN 0.421 nan 8.150 nan 0.000 0.445 314 T N 0.140 114.657 114.554 -0.062 0.000 2.708 314 T HA -0.151 4.195 4.350 -0.007 0.000 0.266 314 T C 1.946 176.637 174.700 -0.015 0.000 1.037 314 T CA 1.848 63.933 62.100 -0.024 0.000 1.146 314 T CB -0.317 68.531 68.868 -0.033 0.000 0.865 314 T HN 0.452 nan 8.240 nan 0.000 0.435 315 M N 0.494 120.074 119.600 -0.032 0.000 2.159 315 M HA -0.085 4.391 4.480 -0.007 0.000 0.263 315 M C 2.395 178.680 176.300 -0.026 0.000 1.063 315 M CA 1.164 56.446 55.300 -0.029 0.000 1.110 315 M CB -0.478 32.094 32.600 -0.046 0.000 1.374 315 M HN 0.093 nan 8.290 nan 0.000 0.411 316 V N 0.410 120.309 119.914 -0.024 0.000 2.323 316 V HA -0.225 3.891 4.120 -0.007 0.000 0.244 316 V C 2.065 178.160 176.094 0.002 0.000 1.041 316 V CA 1.972 64.263 62.300 -0.015 0.000 1.025 316 V CB -0.733 31.085 31.823 -0.009 0.000 0.656 316 V HN 0.482 nan 8.190 nan 0.000 0.451 317 N N -0.106 118.603 118.700 0.014 0.000 2.173 317 N HA -0.134 4.602 4.740 -0.007 0.000 0.184 317 N C 1.856 177.379 175.510 0.022 0.000 1.025 317 N CA 1.380 54.445 53.050 0.025 0.000 0.852 317 N CB -0.107 38.407 38.487 0.044 0.000 0.998 317 N HN 0.319 nan 8.380 nan 0.000 0.427 318 Q N -0.636 119.177 119.800 0.022 0.000 2.245 318 Q HA 0.258 4.594 4.340 -0.007 0.000 0.201 318 Q C 1.865 177.874 176.000 0.015 0.000 0.955 318 Q CA 1.081 56.898 55.803 0.024 0.000 0.870 318 Q CB -0.647 28.110 28.738 0.032 0.000 0.945 318 Q HN 0.450 nan 8.270 nan 0.000 0.461 319 G N 0.093 108.896 108.800 0.006 0.000 2.408 319 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.217 319 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.217 319 G C 1.434 176.334 174.900 -0.000 0.000 1.150 319 G CA 0.825 45.925 45.100 -0.001 0.000 0.776 319 G HN 0.441 nan 8.290 nan 0.000 0.542 320 A N 1.109 123.930 122.820 0.001 0.000 1.898 320 A HA 0.337 4.653 4.320 -0.007 0.000 0.216 320 A C 2.724 180.312 177.584 0.006 0.000 1.181 320 A CA 2.100 54.138 52.037 0.002 0.000 0.620 320 A CB -0.638 18.364 19.000 0.003 0.000 0.819 320 A HN 0.747 nan 8.150 nan 0.000 0.442 321 A N -1.719 121.108 122.820 0.011 0.000 2.119 321 A HA 0.108 4.423 4.320 -0.007 0.000 0.216 321 A C 1.140 178.732 177.584 0.014 0.000 1.152 321 A CA 0.602 52.647 52.037 0.014 0.000 0.708 321 A CB -0.217 18.796 19.000 0.020 0.000 0.805 321 A HN 0.369 nan 8.150 nan 0.000 0.460 322 R N -1.813 118.695 120.500 0.013 0.000 3.405 322 R HA -0.216 4.120 4.340 -0.007 0.000 0.258 322 R C -0.087 176.224 176.300 0.019 0.000 1.030 322 R CA 0.955 57.064 56.100 0.014 0.000 0.691 322 R CB -2.786 27.521 30.300 0.011 0.000 1.093 322 R HN 1.152 nan 8.270 nan 0.000 0.448 323 A N -1.224 121.611 122.820 0.024 0.000 2.429 323 A HA 0.725 5.041 4.320 -0.007 0.000 0.289 323 A C 0.713 178.319 177.584 0.036 0.000 1.043 323 A CA 0.081 52.135 52.037 0.028 0.000 0.722 323 A CB 1.604 20.620 19.000 0.026 0.000 1.243 323 A HN 0.209 nan 8.150 nan 0.000 0.415 324 A N 1.727 124.574 122.820 0.044 0.000 2.119 324 A HA -0.048 4.268 4.320 -0.007 0.000 0.216 324 A C 1.891 179.510 177.584 0.058 0.000 1.152 324 A CA 1.472 53.544 52.037 0.059 0.000 0.708 324 A CB -0.461 18.586 19.000 0.078 0.000 0.805 324 A HN 1.024 nan 8.150 nan 0.000 0.460 325 Q N -0.610 119.213 119.800 0.038 0.000 2.152 325 Q HA -0.133 4.202 4.340 -0.007 0.000 0.206 325 Q C 1.690 177.704 176.000 0.022 0.000 0.985 325 Q CA 1.702 57.510 55.803 0.008 0.000 0.863 325 Q CB -0.940 27.791 28.738 -0.012 0.000 0.904 325 Q HN 0.401 nan 8.270 nan 0.000 0.422 326 G N 1.035 109.864 108.800 0.049 0.000 2.776 326 G HA2 -0.079 3.877 3.960 -0.007 0.000 0.209 326 G HA3 -0.079 3.877 3.960 -0.007 0.000 0.209 326 G C 1.296 176.216 174.900 0.034 0.000 1.145 326 G CA 0.379 45.508 45.100 0.050 0.000 0.791 326 G HN 0.274 nan 8.290 nan 0.000 0.530 327 V N 1.794 121.729 119.914 0.036 0.000 2.469 327 V HA -0.221 3.895 4.120 -0.007 0.000 0.251 327 V C 3.067 179.189 176.094 0.048 0.000 1.064 327 V CA 2.903 65.246 62.300 0.073 0.000 1.066 327 V CB -0.352 31.559 31.823 0.147 0.000 0.667 327 V HN 0.557 nan 8.190 nan 0.000 0.461 328 S N -1.222 114.365 115.700 -0.188 0.000 2.383 328 S HA -0.199 4.266 4.470 -0.007 0.000 0.227 328 S C 2.168 176.708 174.600 -0.101 0.000 1.026 328 S CA 1.831 59.813 58.200 -0.364 0.000 0.981 328 S CB -0.666 61.975 63.200 -0.930 0.000 0.818 328 S HN 0.608 nan 8.310 nan 0.000 0.472 329 S N 1.274 116.960 115.700 -0.023 0.000 2.357 329 S HA -0.082 4.384 4.470 -0.007 0.000 0.221 329 S C 1.981 176.677 174.600 0.160 0.000 1.031 329 S CA 1.697 59.968 58.200 0.117 0.000 0.982 329 S CB -1.167 62.116 63.200 0.139 0.000 0.853 329 S HN 0.701 nan 8.310 nan 0.000 0.458 330 T N 3.068 117.694 114.554 0.120 0.000 2.684 330 T HA -0.047 4.299 4.350 -0.007 0.000 0.267 330 T C 1.728 176.498 174.700 0.116 0.000 1.036 330 T CA 1.582 63.763 62.100 0.135 0.000 1.148 330 T CB -0.530 68.391 68.868 0.088 0.000 0.863 330 T HN 0.319 nan 8.240 nan 0.000 0.436 331 L N 0.230 121.498 121.223 0.074 0.000 2.187 331 L HA -0.056 4.280 4.340 -0.007 0.000 0.213 331 L C 2.393 179.276 176.870 0.021 0.000 1.100 331 L CA 0.898 55.776 54.840 0.062 0.000 0.765 331 L CB -0.460 41.662 42.059 0.105 0.000 0.904 331 L HN 0.261 nan 8.230 nan 0.000 0.437 332 L N -1.654 119.518 121.223 -0.084 0.000 2.022 332 L HA -0.186 4.150 4.340 -0.007 0.000 0.204 332 L C 2.303 178.946 176.870 -0.378 0.000 1.076 332 L CA 1.284 55.932 54.840 -0.319 0.000 0.749 332 L CB -0.170 41.547 42.059 -0.569 0.000 0.903 332 L HN 0.113 nan 8.230 nan 0.000 0.439 333 Y N -2.040 118.318 120.300 0.097 0.000 2.519 333 Y HA -0.172 4.373 4.550 -0.008 0.000 0.287 333 Y C 2.111 178.084 175.900 0.121 0.000 1.128 333 Y CA 0.625 58.780 58.100 0.092 0.000 1.282 333 Y CB -0.594 37.902 38.460 0.060 0.000 1.027 333 Y HN 0.245 nan 8.280 nan 0.000 0.551 334 Y N 1.184 121.544 120.300 0.101 0.000 2.181 334 Y HA -0.261 4.285 4.550 -0.006 0.000 0.288 334 Y C 1.974 177.911 175.900 0.062 0.000 1.146 334 Y CA 1.739 59.885 58.100 0.077 0.000 1.164 334 Y CB -0.326 38.157 38.460 0.038 0.000 0.982 334 Y HN 0.049 nan 8.280 nan 0.000 0.515 335 N N 0.159 118.966 118.700 0.177 0.000 2.171 335 N HA -0.163 4.573 4.740 -0.007 0.000 0.184 335 N C 1.462 176.994 175.510 0.035 0.000 1.021 335 N CA 1.549 54.650 53.050 0.084 0.000 0.854 335 N CB -0.538 38.010 38.487 0.102 0.000 0.994 335 N HN 0.470 nan 8.380 nan 0.000 0.426 336 D N 1.144 121.580 120.400 0.060 0.000 2.097 336 D HA -0.039 4.597 4.640 -0.007 0.000 0.195 336 D C 2.202 178.653 176.300 0.251 0.000 0.989 336 D CA 0.742 54.839 54.000 0.162 0.000 0.827 336 D CB -0.120 40.775 40.800 0.158 0.000 0.966 336 D HN 0.109 nan 8.370 nan 0.000 0.456 337 L N 0.177 121.513 121.223 0.188 0.000 2.046 337 L HA -0.090 4.245 4.340 -0.007 0.000 0.208 337 L C 2.672 179.589 176.870 0.078 0.000 1.077 337 L CA 0.717 55.655 54.840 0.163 0.000 0.747 337 L CB -0.312 41.804 42.059 0.094 0.000 0.896 337 L HN 0.151 nan 8.230 nan 0.000 0.432 338 I N -0.424 120.107 120.570 -0.065 0.000 2.439 338 I HA -0.246 3.920 4.170 -0.007 0.000 0.251 338 I C 2.339 178.461 176.117 0.009 0.000 1.139 338 I CA 1.170 62.421 61.300 -0.082 0.000 1.438 338 I CB 0.093 37.951 38.000 -0.237 0.000 1.085 338 I HN 0.310 nan 8.210 nan 0.000 0.427 339 E N 0.121 120.306 120.200 -0.025 0.000 2.072 339 E HA -0.206 4.140 4.350 -0.007 0.000 0.191 339 E C 1.898 178.338 176.600 -0.267 0.000 0.985 339 E CA 1.339 57.642 56.400 -0.161 0.000 0.801 339 E CB -0.106 29.401 29.700 -0.322 0.000 0.750 339 E HN 0.452 nan 8.360 nan 0.000 0.452 340 F N 0.774 120.781 119.950 0.094 0.000 2.558 340 F HA -0.024 4.497 4.527 -0.009 0.000 0.298 340 F C 2.282 178.207 175.800 0.208 0.000 1.119 340 F CA 0.646 58.727 58.000 0.134 0.000 1.451 340 F CB 0.051 39.104 39.000 0.089 0.000 1.091 340 F HN -0.043 nan 8.300 nan 0.000 0.563 341 E N 0.346 120.687 120.200 0.235 0.000 2.152 341 E HA -0.137 4.209 4.350 -0.007 0.000 0.192 341 E C 1.994 178.637 176.600 0.072 0.000 0.983 341 E CA 1.970 58.457 56.400 0.144 0.000 0.818 341 E CB -0.173 29.557 29.700 0.049 0.000 0.758 341 E HN 0.359 nan 8.360 nan 0.000 0.467 342 T N -5.624 108.963 114.554 0.056 0.000 2.964 342 T HA 0.320 4.666 4.350 -0.007 0.000 0.250 342 T C 1.573 176.325 174.700 0.087 0.000 0.982 342 T CA 0.417 62.524 62.100 0.013 0.000 0.959 342 T CB 0.317 69.066 68.868 -0.199 0.000 1.141 342 T HN 0.284 nan 8.240 nan 0.000 0.494 343 G N 1.675 110.517 108.800 0.070 0.000 2.148 343 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.254 343 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.254 343 G C -0.124 174.728 174.900 -0.080 0.000 0.981 343 G CA 0.410 45.520 45.100 0.016 0.000 0.670 343 G HN 0.661 nan 8.290 nan 0.000 0.528 344 L N 1.753 122.900 121.223 -0.127 0.000 2.334 344 L HA 0.518 4.853 4.340 -0.007 0.000 0.275 344 L C -1.513 175.378 176.870 0.036 0.000 1.036 344 L CA -2.418 52.310 54.840 -0.187 0.000 0.807 344 L CB 1.618 43.303 42.059 -0.624 0.000 1.231 344 L HN -0.068 nan 8.230 nan 0.000 0.438 345 P HA 0.095 nan 4.420 nan 0.000 0.275 345 P C -0.564 176.955 177.300 0.366 0.000 1.228 345 P CA -0.407 62.821 63.100 0.212 0.000 0.786 345 P CB 1.170 33.001 31.700 0.218 0.000 0.927 346 S N 1.615 117.435 115.700 0.200 0.000 2.640 346 S HA 0.202 4.668 4.470 -0.007 0.000 0.262 346 S C 0.456 175.053 174.600 -0.005 0.000 1.232 346 S CA -0.746 57.529 58.200 0.124 0.000 0.988 346 S CB -0.290 62.947 63.200 0.062 0.000 1.034 346 S HN 0.271 nan 8.310 nan 0.000 0.569 347 V N 2.018 121.859 119.914 -0.120 0.000 2.599 347 V HA 0.123 4.239 4.120 -0.007 0.000 0.300 347 V C 0.752 176.541 176.094 -0.507 0.000 1.034 347 V CA 1.076 63.156 62.300 -0.366 0.000 1.115 347 V CB -0.282 31.366 31.823 -0.291 0.000 0.934 347 V HN 1.083 nan 8.190 nan 0.000 0.485 348 D N 4.263 124.088 120.400 -0.959 0.000 2.945 348 D HA -0.255 4.380 4.640 -0.007 0.000 0.225 348 D C 0.077 175.985 176.300 -0.655 0.000 1.158 348 D CA 0.830 54.225 54.000 -1.009 0.000 0.805 348 D CB -1.009 39.432 40.800 -0.597 0.000 1.098 348 D HN 0.644 nan 8.370 nan 0.000 0.426 349 F N -2.305 117.556 119.950 -0.148 0.000 3.067 349 F HA -0.135 4.388 4.527 -0.005 0.000 0.279 349 F C 1.848 177.620 175.800 -0.048 0.000 0.945 349 F CA 1.693 59.653 58.000 -0.067 0.000 0.948 349 F CB -1.934 37.037 39.000 -0.048 0.000 0.898 349 F HN 0.466 nan 8.300 nan 0.000 0.746 350 G N -1.406 107.425 108.800 0.052 0.000 2.232 350 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.226 350 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.226 350 G C 1.205 176.107 174.900 0.004 0.000 0.996 350 G CA 0.160 45.279 45.100 0.033 0.000 0.626 350 G HN 0.488 nan 8.290 nan 0.000 0.509 351 K N 0.344 120.731 120.400 -0.022 0.000 2.228 351 K HA 0.264 4.580 4.320 -0.007 0.000 0.202 351 K C 2.437 179.047 176.600 0.016 0.000 1.051 351 K CA 1.163 57.453 56.287 0.006 0.000 0.960 351 K CB 0.032 32.536 32.500 0.008 0.000 0.743 351 K HN 0.322 nan 8.250 nan 0.000 0.458 352 V N 1.711 121.613 119.914 -0.019 0.000 2.295 352 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 352 V C 2.302 178.408 176.094 0.020 0.000 1.049 352 V CA 1.852 64.160 62.300 0.012 0.000 1.024 352 V CB -0.379 31.441 31.823 -0.006 0.000 0.648 352 V HN 0.385 nan 8.190 nan 0.000 0.447 353 E N 0.312 120.514 120.200 0.002 0.000 2.085 353 E HA -0.202 4.143 4.350 -0.007 0.000 0.194 353 E C 2.265 178.857 176.600 -0.015 0.000 0.994 353 E CA 1.511 57.900 56.400 -0.018 0.000 0.801 353 E CB -0.467 29.220 29.700 -0.021 0.000 0.743 353 E HN 0.583 nan 8.360 nan 0.000 0.453 354 G N -0.374 108.425 108.800 -0.001 0.000 2.402 354 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.216 354 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.216 354 G C 1.622 176.530 174.900 0.014 0.000 1.162 354 G CA 1.235 46.329 45.100 -0.010 0.000 0.777 354 G HN 0.266 nan 8.290 nan 0.000 0.539 355 T N 1.699 116.292 114.554 0.065 0.000 2.720 355 T HA -0.073 4.273 4.350 -0.007 0.000 0.268 355 T C 2.765 177.560 174.700 0.158 0.000 1.037 355 T CA 1.655 63.839 62.100 0.141 0.000 1.144 355 T CB -0.348 68.608 68.868 0.146 0.000 0.864 355 T HN 0.378 nan 8.240 nan 0.000 0.444 356 A N 0.686 123.578 122.820 0.119 0.000 1.969 356 A HA 0.016 4.332 4.320 -0.007 0.000 0.218 356 A C 2.567 180.195 177.584 0.074 0.000 1.169 356 A CA 0.992 53.110 52.037 0.134 0.000 0.635 356 A CB -0.842 18.180 19.000 0.035 0.000 0.810 356 A HN 0.355 nan 8.150 nan 0.000 0.445 357 V N -0.079 119.854 119.914 0.032 0.000 2.255 357 V HA -0.213 3.903 4.120 -0.007 0.000 0.247 357 V C 2.830 179.000 176.094 0.127 0.000 1.051 357 V CA 2.189 64.502 62.300 0.022 0.000 1.018 357 V CB -1.385 30.428 31.823 -0.016 0.000 0.641 357 V HN 0.591 nan 8.190 nan 0.000 0.445 358 G N -1.112 107.801 108.800 0.189 0.000 2.408 358 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.217 358 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.217 358 G C 1.536 176.735 174.900 0.498 0.000 1.150 358 G CA 0.887 46.223 45.100 0.394 0.000 0.776 358 G HN 0.461 nan 8.290 nan 0.000 0.542 359 F N 2.526 122.551 119.950 0.125 0.000 2.134 359 F HA -0.032 4.491 4.527 -0.007 0.000 0.299 359 F C 2.697 178.520 175.800 0.039 0.000 1.097 359 F CA 1.386 59.346 58.000 -0.067 0.000 1.264 359 F CB -0.609 38.238 39.000 -0.255 0.000 1.001 359 F HN 0.153 nan 8.300 nan 0.000 0.479 360 S N 0.641 116.309 115.700 -0.054 0.000 2.356 360 S HA -0.207 4.258 4.470 -0.007 0.000 0.223 360 S C 1.871 176.586 174.600 0.192 0.000 1.032 360 S CA 1.447 59.609 58.200 -0.063 0.000 1.005 360 S CB -1.001 62.152 63.200 -0.078 0.000 0.867 360 S HN 0.532 nan 8.310 nan 0.000 0.449 361 F N 1.837 121.806 119.950 0.032 0.000 2.095 361 F HA -0.037 4.487 4.527 -0.006 0.000 0.298 361 F C 1.330 177.155 175.800 0.042 0.000 1.104 361 F CA 1.067 59.056 58.000 -0.018 0.000 1.232 361 F CB -0.651 38.259 39.000 -0.151 0.000 0.987 361 F HN 0.138 nan 8.300 nan 0.000 0.475 362 F N 0.478 120.393 119.950 -0.058 0.000 2.769 362 F HA 0.093 4.616 4.527 -0.007 0.000 0.304 362 F C 1.883 177.779 175.800 0.161 0.000 1.158 362 F CA 0.669 58.634 58.000 -0.058 0.000 1.398 362 F CB -0.733 38.362 39.000 0.158 0.000 1.094 362 F HN 0.154 nan 8.300 nan 0.000 0.553 363 S N -2.771 113.066 115.700 0.228 0.000 2.819 363 S HA 0.176 4.642 4.470 -0.007 0.000 0.249 363 S C 0.122 174.587 174.600 -0.225 0.000 1.030 363 S CA -0.205 58.039 58.200 0.072 0.000 1.052 363 S CB -0.492 62.689 63.200 -0.031 0.000 1.017 363 S HN 0.387 nan 8.310 nan 0.000 0.576 364 H N 1.413 120.481 119.070 -0.003 0.000 2.985 364 H HA 0.459 5.011 4.556 -0.007 0.000 0.246 364 H C 0.098 175.419 175.328 -0.012 0.000 1.181 364 H CA 0.109 56.157 56.048 0.000 0.000 0.972 364 H CB 0.755 30.523 29.762 0.011 0.000 2.016 364 H HN 0.478 nan 8.280 nan 0.000 0.672 365 S N -0.297 115.406 115.700 0.005 0.000 2.720 365 S HA 0.312 4.778 4.470 -0.007 0.000 0.287 365 S C 0.900 175.420 174.600 -0.135 0.000 1.168 365 S CA -0.848 57.315 58.200 -0.063 0.000 0.832 365 S CB 0.948 64.059 63.200 -0.149 0.000 1.166 365 S HN 0.272 nan 8.310 nan 0.000 0.493 366 I N -1.943 118.454 120.570 -0.289 0.000 3.428 366 I HA 0.210 4.376 4.170 -0.007 0.000 0.286 366 I C 0.901 176.833 176.117 -0.308 0.000 1.287 366 I CA 0.529 61.626 61.300 -0.338 0.000 1.396 366 I CB -0.431 37.291 38.000 -0.464 0.000 1.062 366 I HN 0.606 nan 8.210 nan 0.000 0.471 367 Y N 2.344 122.605 120.300 -0.066 0.000 2.510 367 Y HA 0.494 5.041 4.550 -0.007 0.000 0.273 367 Y C 1.494 177.533 175.900 0.233 0.000 1.119 367 Y CA 0.468 58.607 58.100 0.064 0.000 1.286 367 Y CB 0.300 38.760 38.460 -0.000 0.000 1.061 367 Y HN 0.388 nan 8.280 nan 0.000 0.542 368 G N -2.127 106.899 108.800 0.376 0.000 2.344 368 G HA2 0.404 4.360 3.960 -0.007 0.000 0.282 368 G HA3 0.404 4.360 3.960 -0.007 0.000 0.282 368 G C 0.092 175.164 174.900 0.286 0.000 1.281 368 G CA -0.165 45.106 45.100 0.285 0.000 0.877 368 G HN 0.591 nan 8.290 nan 0.000 0.494 369 G N -1.133 107.741 108.800 0.123 0.000 2.556 369 G HA2 0.469 4.425 3.960 -0.007 0.000 0.283 369 G HA3 0.469 4.425 3.960 -0.007 0.000 0.283 369 G C 1.439 176.281 174.900 -0.096 0.000 1.177 369 G CA 1.682 46.829 45.100 0.078 0.000 0.978 369 G HN 3.032 nan 8.290 nan 0.000 0.554 370 G N -2.419 106.408 108.800 0.045 0.000 2.332 370 G HA2 0.630 4.586 3.960 -0.007 0.000 0.265 370 G HA3 0.630 4.586 3.960 -0.007 0.000 0.265 370 G C 0.474 175.477 174.900 0.171 0.000 1.329 370 G CA 0.759 45.842 45.100 -0.029 0.000 0.949 370 G HN 2.311 nan 8.290 nan 0.000 0.476 371 G N -0.219 108.654 108.800 0.123 0.000 2.634 371 G HA2 0.509 4.464 3.960 -0.007 0.000 0.255 371 G HA3 0.509 4.464 3.960 -0.007 0.000 0.255 371 G C -0.978 174.158 174.900 0.393 0.000 1.205 371 G CA -0.118 45.111 45.100 0.215 0.000 0.884 371 G HN 0.418 nan 8.290 nan 0.000 0.549 372 P HA -0.077 nan 4.420 nan 0.000 0.216 372 P C 1.985 179.508 177.300 0.372 0.000 1.150 372 P CA 1.653 65.064 63.100 0.519 0.000 0.837 372 P CB 0.101 32.015 31.700 0.357 0.000 0.786 373 G N 0.168 109.091 108.800 0.205 0.000 2.471 373 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.219 373 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.219 373 G C 1.144 176.049 174.900 0.009 0.000 1.125 373 G CA 0.621 45.779 45.100 0.097 0.000 0.775 373 G HN 0.359 nan 8.290 nan 0.000 0.548 374 I N -2.989 117.556 120.570 -0.041 0.000 3.793 374 I HA 0.435 4.601 4.170 -0.007 0.000 0.315 374 I C 0.330 176.243 176.117 -0.341 0.000 1.275 374 I CA -1.599 59.566 61.300 -0.225 0.000 1.214 374 I CB -0.588 37.224 38.000 -0.314 0.000 1.018 374 I HN -0.134 nan 8.210 nan 0.000 0.439 375 F N 2.825 122.674 119.950 -0.169 0.000 2.399 375 F HA 0.472 4.995 4.527 -0.007 0.000 0.313 375 F C 0.692 176.382 175.800 -0.184 0.000 1.202 375 F CA -0.094 57.746 58.000 -0.268 0.000 1.192 375 F CB 0.342 39.058 39.000 -0.475 0.000 1.256 375 F HN 0.321 nan 8.300 nan 0.000 0.558 376 N N -2.107 116.634 118.700 0.068 0.000 3.127 376 N HA 0.318 5.054 4.740 -0.007 0.000 0.239 376 N C 0.031 175.550 175.510 0.015 0.000 1.407 376 N CA -0.516 52.531 53.050 -0.004 0.000 0.891 376 N CB 0.718 39.184 38.487 -0.035 0.000 1.447 376 N HN 0.531 nan 8.380 nan 0.000 0.507 377 G N -0.592 108.191 108.800 -0.029 0.000 2.498 377 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.219 377 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.219 377 G C 0.838 175.777 174.900 0.065 0.000 1.119 377 G CA 0.953 46.035 45.100 -0.030 0.000 0.766 377 G HN 0.707 nan 8.290 nan 0.000 0.552 378 N N -0.708 118.053 118.700 0.101 0.000 2.353 378 N HA -0.030 4.705 4.740 -0.007 0.000 0.185 378 N C 0.575 176.127 175.510 0.070 0.000 1.098 378 N CA -0.356 52.797 53.050 0.172 0.000 0.872 378 N CB -0.130 38.432 38.487 0.125 0.000 0.970 378 N HN 0.243 nan 8.380 nan 0.000 0.467 379 H N 0.623 119.680 119.070 -0.021 0.000 2.848 379 H HA -0.028 4.524 4.556 -0.007 0.000 0.341 379 H C 1.316 176.620 175.328 -0.041 0.000 1.060 379 H CA 0.114 56.138 56.048 -0.039 0.000 1.444 379 H CB 0.814 30.583 29.762 0.012 0.000 1.446 379 H HN 0.110 nan 8.280 nan 0.000 0.583 380 I N 5.255 125.842 120.570 0.028 0.000 2.423 380 I HA -0.246 3.920 4.170 -0.007 0.000 0.254 380 I C 1.981 178.257 176.117 0.266 0.000 1.151 380 I CA 1.069 62.409 61.300 0.067 0.000 1.421 380 I CB -0.224 37.758 38.000 -0.030 0.000 1.079 380 I HN 0.477 nan 8.210 nan 0.000 0.431 381 V N 0.042 120.227 119.914 0.452 0.000 2.591 381 V HA -0.130 3.986 4.120 -0.007 0.000 0.249 381 V C 1.804 178.093 176.094 0.325 0.000 1.053 381 V CA 1.960 64.476 62.300 0.359 0.000 1.068 381 V CB -1.078 30.912 31.823 0.279 0.000 0.689 381 V HN 0.680 nan 8.190 nan 0.000 0.462 382 T N -1.810 112.835 114.554 0.151 0.000 3.228 382 T HA 0.159 4.505 4.350 -0.007 0.000 0.278 382 T C 1.301 175.969 174.700 -0.054 0.000 1.014 382 T CA -0.275 61.822 62.100 -0.004 0.000 0.904 382 T CB -0.090 68.638 68.868 -0.234 0.000 1.110 382 T HN 0.609 nan 8.240 nan 0.000 0.541 383 R N 0.047 120.417 120.500 -0.217 0.000 2.276 383 R HA 0.177 4.513 4.340 -0.007 0.000 0.196 383 R C 1.477 177.626 176.300 -0.251 0.000 0.961 383 R CA 0.225 56.210 56.100 -0.191 0.000 1.024 383 R CB -0.584 29.647 30.300 -0.115 0.000 0.940 383 R HN 0.406 nan 8.270 nan 0.000 0.480 384 H N 0.718 119.835 119.070 0.079 0.000 2.403 384 H HA 0.066 4.618 4.556 -0.007 0.000 0.298 384 H C 0.635 175.994 175.328 0.051 0.000 1.059 384 H CA 0.875 56.966 56.048 0.071 0.000 1.363 384 H CB -0.031 29.768 29.762 0.062 0.000 1.410 384 H HN 0.139 nan 8.280 nan 0.000 0.528 385 S N 1.617 117.399 115.700 0.136 0.000 2.564 385 S HA 0.043 4.509 4.470 -0.007 0.000 0.278 385 S C 0.610 175.261 174.600 0.086 0.000 1.333 385 S CA -0.630 57.634 58.200 0.106 0.000 1.048 385 S CB 0.495 63.761 63.200 0.109 0.000 0.900 385 S HN 0.082 nan 8.310 nan 0.000 0.505 386 K N 3.578 124.065 120.400 0.146 0.000 2.751 386 K HA 0.267 4.583 4.320 -0.007 0.000 0.252 386 K C 1.114 177.746 176.600 0.054 0.000 1.277 386 K CA 0.483 56.844 56.287 0.123 0.000 1.226 386 K CB -0.380 32.240 32.500 0.200 0.000 1.658 386 K HN 1.002 nan 8.250 nan 0.000 0.303 387 G N 0.280 109.034 108.800 -0.078 0.000 2.201 387 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.212 387 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.212 387 G C 0.494 175.189 174.900 -0.342 0.000 0.994 387 G CA -0.487 44.453 45.100 -0.267 0.000 0.644 387 G HN 0.405 nan 8.290 nan 0.000 0.508 388 F N 1.013 120.915 119.950 -0.080 0.000 2.727 388 F HA 0.604 5.128 4.527 -0.006 0.000 0.302 388 F C 2.264 178.007 175.800 -0.094 0.000 1.097 388 F CA 1.054 58.994 58.000 -0.100 0.000 1.330 388 F CB 0.465 39.380 39.000 -0.141 0.000 1.084 388 F HN 0.345 nan 8.300 nan 0.000 0.578 389 A N -0.024 122.824 122.820 0.046 0.000 1.969 389 A HA 0.142 4.458 4.320 -0.007 0.000 0.205 389 A C 2.027 179.572 177.584 -0.065 0.000 1.364 389 A CA 0.240 52.274 52.037 -0.004 0.000 0.756 389 A CB -0.432 18.564 19.000 -0.007 0.000 0.988 389 A HN 0.073 nan 8.150 nan 0.000 0.490 390 I N 0.804 121.313 120.570 -0.102 0.000 2.194 390 I HA -0.161 4.004 4.170 -0.007 0.000 0.246 390 I C -0.726 175.337 176.117 -0.091 0.000 1.093 390 I CA 1.717 62.941 61.300 -0.127 0.000 1.355 390 I CB -2.037 35.888 38.000 -0.126 0.000 1.046 390 I HN 0.163 nan 8.210 nan 0.000 0.413 391 P HA -0.053 nan 4.420 nan 0.000 0.220 391 P C 1.949 179.224 177.300 -0.042 0.000 1.148 391 P CA 1.136 64.199 63.100 -0.062 0.000 0.803 391 P CB -0.055 31.601 31.700 -0.073 0.000 0.782 392 C N -1.533 117.744 119.300 -0.038 0.000 2.440 392 C HA -0.056 4.400 4.460 -0.007 0.000 0.278 392 C C 2.681 177.675 174.990 0.007 0.000 1.295 392 C CA 0.575 59.581 59.018 -0.019 0.000 1.738 392 C CB -1.467 26.262 27.740 -0.019 0.000 1.987 392 C HN 0.117 nan 8.230 nan 0.000 0.492 393 V N 1.689 121.602 119.914 -0.000 0.000 2.407 393 V HA -0.203 3.912 4.120 -0.007 0.000 0.248 393 V C 2.746 178.854 176.094 0.024 0.000 1.055 393 V CA 2.173 64.490 62.300 0.029 0.000 1.049 393 V CB -1.323 30.457 31.823 -0.071 0.000 0.662 393 V HN 0.588 nan 8.190 nan 0.000 0.455 394 A N 0.181 122.997 122.820 -0.006 0.000 1.902 394 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 394 A C 2.443 180.034 177.584 0.012 0.000 1.181 394 A CA 2.140 54.176 52.037 -0.001 0.000 0.623 394 A CB -0.785 18.204 19.000 -0.017 0.000 0.818 394 A HN 0.567 nan 8.150 nan 0.000 0.443 395 A N -0.167 122.657 122.820 0.007 0.000 1.877 395 A HA 0.168 4.484 4.320 -0.007 0.000 0.216 395 A C 2.516 180.112 177.584 0.020 0.000 1.186 395 A CA 2.113 54.155 52.037 0.009 0.000 0.620 395 A CB -1.041 17.957 19.000 -0.002 0.000 0.822 395 A HN 1.071 nan 8.150 nan 0.000 0.443 396 A N -1.156 121.683 122.820 0.031 0.000 1.933 396 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 396 A C 2.163 179.777 177.584 0.050 0.000 1.175 396 A CA 1.931 53.995 52.037 0.044 0.000 0.628 396 A CB -0.444 18.598 19.000 0.070 0.000 0.814 396 A HN 0.416 nan 8.150 nan 0.000 0.444 397 M N -0.527 119.107 119.600 0.055 0.000 2.200 397 M HA -0.034 4.442 4.480 -0.007 0.000 0.265 397 M C 2.470 178.795 176.300 0.041 0.000 1.066 397 M CA 1.345 56.677 55.300 0.055 0.000 1.127 397 M CB -1.408 31.228 32.600 0.059 0.000 1.379 397 M HN 0.487 nan 8.290 nan 0.000 0.420 398 A N -0.061 122.780 122.820 0.034 0.000 1.978 398 A HA -0.117 4.199 4.320 -0.007 0.000 0.220 398 A C 2.138 179.738 177.584 0.027 0.000 1.170 398 A CA 1.233 53.288 52.037 0.030 0.000 0.636 398 A CB -0.807 18.210 19.000 0.027 0.000 0.810 398 A HN 0.491 nan 8.150 nan 0.000 0.448 399 L N -0.199 121.039 121.223 0.025 0.000 2.591 399 L HA 0.052 4.388 4.340 -0.007 0.000 0.228 399 L C 0.599 177.483 176.870 0.023 0.000 1.133 399 L CA -0.106 54.746 54.840 0.021 0.000 0.880 399 L CB -0.052 42.016 42.059 0.016 0.000 1.033 399 L HN 0.359 nan 8.230 nan 0.000 0.450 400 D N 0.647 121.064 120.400 0.029 0.000 2.348 400 D HA 0.118 4.753 4.640 -0.007 0.000 0.253 400 D C 0.575 176.889 176.300 0.023 0.000 1.161 400 D CA 0.112 54.129 54.000 0.029 0.000 0.876 400 D CB 2.063 42.885 40.800 0.038 0.000 1.160 400 D HN 0.111 nan 8.370 nan 0.000 0.459 401 A N 2.609 125.440 122.820 0.019 0.000 2.275 401 A HA 0.387 4.703 4.320 -0.007 0.000 0.212 401 A C 1.174 178.765 177.584 0.012 0.000 1.201 401 A CA 0.539 52.585 52.037 0.014 0.000 0.843 401 A CB 0.248 19.255 19.000 0.012 0.000 0.873 401 A HN 0.748 nan 8.150 nan 0.000 0.492 402 G N -1.055 107.753 108.800 0.012 0.000 2.334 402 G HA2 -0.056 3.900 3.960 -0.007 0.000 0.222 402 G HA3 -0.056 3.900 3.960 -0.007 0.000 0.222 402 G C 0.503 175.406 174.900 0.005 0.000 1.077 402 G CA 0.569 45.673 45.100 0.006 0.000 0.861 402 G HN 0.860 nan 8.290 nan 0.000 0.508 403 T N -2.674 111.887 114.554 0.011 0.000 3.107 403 T HA 0.326 4.672 4.350 -0.007 0.000 0.249 403 T C 0.639 175.346 174.700 0.012 0.000 1.096 403 T CA 0.359 62.465 62.100 0.011 0.000 1.012 403 T CB 0.474 69.352 68.868 0.017 0.000 0.977 403 T HN 0.214 nan 8.240 nan 0.000 0.527 404 Q N 0.540 120.348 119.800 0.014 0.000 2.274 404 Q HA 0.481 4.817 4.340 -0.007 0.000 0.260 404 Q C 0.577 176.564 176.000 -0.021 0.000 0.974 404 Q CA -0.481 55.337 55.803 0.025 0.000 0.876 404 Q CB 1.953 30.725 28.738 0.056 0.000 1.297 404 Q HN 0.237 nan 8.270 nan 0.000 0.446 405 M N 1.686 121.256 119.600 -0.050 0.000 2.123 405 M HA 0.049 4.525 4.480 -0.007 0.000 0.263 405 M C -0.061 175.999 176.300 -0.400 0.000 1.069 405 M CA 1.647 56.799 55.300 -0.247 0.000 1.133 405 M CB 0.206 32.595 32.600 -0.352 0.000 1.356 405 M HN 0.471 nan 8.290 nan 0.000 0.415 406 F N 1.390 121.339 119.950 -0.001 0.000 2.560 406 F HA 0.327 4.850 4.527 -0.007 0.000 0.338 406 F C 0.827 176.627 175.800 0.001 0.000 1.201 406 F CA -0.643 57.354 58.000 -0.006 0.000 1.291 406 F CB -0.840 38.149 39.000 -0.019 0.000 1.627 406 F HN 0.091 nan 8.300 nan 0.000 0.588 407 S N 0.152 115.888 115.700 0.061 0.000 2.655 407 S HA 0.365 4.831 4.470 -0.007 0.000 0.265 407 S C -1.810 172.828 174.600 0.063 0.000 1.240 407 S CA -1.218 57.015 58.200 0.054 0.000 0.986 407 S CB 1.268 64.477 63.200 0.014 0.000 0.985 407 S HN 0.084 nan 8.310 nan 0.000 0.562 408 P HA 0.012 nan 4.420 nan 0.000 0.221 408 P C 0.854 178.189 177.300 0.058 0.000 1.150 408 P CA 1.009 64.148 63.100 0.066 0.000 0.800 408 P CB -0.065 31.671 31.700 0.060 0.000 0.787 409 E N -0.129 120.093 120.200 0.037 0.000 2.153 409 E HA -0.114 4.232 4.350 -0.007 0.000 0.194 409 E C 2.109 178.722 176.600 0.021 0.000 0.988 409 E CA 1.516 57.931 56.400 0.025 0.000 0.811 409 E CB -0.992 28.714 29.700 0.010 0.000 0.746 409 E HN 0.183 nan 8.360 nan 0.000 0.466 410 A N 0.263 123.092 122.820 0.015 0.000 1.898 410 A HA -0.102 4.213 4.320 -0.007 0.000 0.214 410 A C 2.354 179.976 177.584 0.062 0.000 1.183 410 A CA 1.840 53.881 52.037 0.006 0.000 0.622 410 A CB -0.695 18.270 19.000 -0.059 0.000 0.824 410 A HN 0.377 nan 8.150 nan 0.000 0.444 411 T N -4.950 109.663 114.554 0.100 0.000 3.037 411 T HA 0.180 4.526 4.350 -0.007 0.000 0.251 411 T C 0.996 175.788 174.700 0.153 0.000 1.079 411 T CA 1.121 63.302 62.100 0.134 0.000 1.067 411 T CB 0.200 69.147 68.868 0.131 0.000 0.948 411 T HN 0.149 nan 8.240 nan 0.000 0.496 412 S N 0.118 115.893 115.700 0.125 0.000 3.031 412 S HA 0.422 4.888 4.470 -0.007 0.000 0.253 412 S C 1.745 176.369 174.600 0.040 0.000 0.996 412 S CA -0.209 58.064 58.200 0.121 0.000 1.098 412 S CB 0.506 63.839 63.200 0.223 0.000 1.042 412 S HN 0.598 nan 8.310 nan 0.000 0.593 413 G N 1.901 110.724 108.800 0.039 0.000 2.422 413 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.218 413 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.218 413 G C 1.321 176.236 174.900 0.024 0.000 1.146 413 G CA 0.802 45.920 45.100 0.030 0.000 0.769 413 G HN 0.464 nan 8.290 nan 0.000 0.547 414 L N 0.572 121.803 121.223 0.013 0.000 2.056 414 L HA 0.177 4.513 4.340 -0.007 0.000 0.207 414 L C 2.607 179.503 176.870 0.044 0.000 1.078 414 L CA 1.290 56.141 54.840 0.019 0.000 0.749 414 L CB -0.366 41.697 42.059 0.007 0.000 0.901 414 L HN 0.237 nan 8.230 nan 0.000 0.433 415 I N -0.482 120.071 120.570 -0.027 0.000 2.315 415 I HA -0.278 3.887 4.170 -0.007 0.000 0.248 415 I C 2.561 178.746 176.117 0.113 0.000 1.117 415 I CA 1.245 62.531 61.300 -0.024 0.000 1.404 415 I CB -0.403 37.295 38.000 -0.504 0.000 1.071 415 I HN 0.325 nan 8.210 nan 0.000 0.419 416 K N 1.162 121.596 120.400 0.057 0.000 2.032 416 K HA -0.287 4.029 4.320 -0.007 0.000 0.209 416 K C 2.097 178.762 176.600 0.108 0.000 1.048 416 K CA 2.011 58.351 56.287 0.088 0.000 0.927 416 K CB -0.131 32.405 32.500 0.060 0.000 0.712 416 K HN 0.296 nan 8.250 nan 0.000 0.441 417 E N -0.139 120.110 120.200 0.082 0.000 2.110 417 E HA -0.153 4.193 4.350 -0.007 0.000 0.193 417 E C 1.824 178.464 176.600 0.066 0.000 0.988 417 E CA 1.250 57.686 56.400 0.061 0.000 0.804 417 E CB 0.241 29.965 29.700 0.039 0.000 0.745 417 E HN 0.161 nan 8.360 nan 0.000 0.458 418 V N -0.183 119.791 119.914 0.099 0.000 2.374 418 V HA -0.114 4.001 4.120 -0.007 0.000 0.241 418 V C 1.801 177.913 176.094 0.030 0.000 1.034 418 V CA 1.214 63.534 62.300 0.033 0.000 1.037 418 V CB -0.426 31.395 31.823 -0.002 0.000 0.682 418 V HN 0.244 nan 8.190 nan 0.000 0.463 419 F N 1.368 121.360 119.950 0.070 0.000 2.325 419 F HA -0.088 4.435 4.527 -0.007 0.000 0.299 419 F C 2.691 178.610 175.800 0.199 0.000 1.090 419 F CA 1.298 59.414 58.000 0.193 0.000 1.392 419 F CB -0.683 38.383 39.000 0.110 0.000 1.053 419 F HN 0.249 nan 8.300 nan 0.000 0.521 420 S N -0.757 115.095 115.700 0.252 0.000 2.515 420 S HA -0.144 4.321 4.470 -0.007 0.000 0.231 420 S C 1.754 176.406 174.600 0.085 0.000 0.987 420 S CA 0.474 58.773 58.200 0.165 0.000 0.936 420 S CB -0.343 62.929 63.200 0.120 0.000 0.766 420 S HN 0.298 nan 8.310 nan 0.000 0.528 421 Q N 1.061 120.885 119.800 0.039 0.000 2.226 421 Q HA 0.138 4.473 4.340 -0.007 0.000 0.204 421 Q C 0.463 176.408 176.000 -0.091 0.000 0.975 421 Q CA 0.547 56.333 55.803 -0.029 0.000 0.866 421 Q CB -0.646 28.058 28.738 -0.056 0.000 0.915 421 Q HN 0.511 nan 8.270 nan 0.000 0.440 422 V N 3.065 122.890 119.914 -0.149 0.000 2.389 422 V HA 0.006 4.122 4.120 -0.007 0.000 0.264 422 V C 0.864 176.776 176.094 -0.304 0.000 1.049 422 V CA -0.220 61.858 62.300 -0.371 0.000 0.932 422 V CB 1.193 32.499 31.823 -0.862 0.000 1.011 422 V HN 0.092 nan 8.190 nan 0.000 0.475 423 D N 3.327 123.560 120.400 -0.278 0.000 2.123 423 D HA -0.200 4.436 4.640 -0.007 0.000 0.196 423 D C 2.028 178.215 176.300 -0.188 0.000 0.992 423 D CA 1.761 55.664 54.000 -0.160 0.000 0.833 423 D CB 0.168 40.847 40.800 -0.202 0.000 0.954 423 D HN 0.881 nan 8.370 nan 0.000 0.455 424 E N -0.065 119.852 120.200 -0.472 0.000 2.208 424 E HA -0.149 4.197 4.350 -0.007 0.000 0.193 424 E C 1.599 178.254 176.600 0.091 0.000 0.988 424 E CA 0.620 56.833 56.400 -0.313 0.000 0.828 424 E CB -0.350 29.108 29.700 -0.402 0.000 0.763 424 E HN 0.195 nan 8.360 nan 0.000 0.478 425 F N 1.577 121.518 119.950 -0.015 0.000 2.270 425 F HA 0.175 4.698 4.527 -0.007 0.000 0.295 425 F C 2.570 178.409 175.800 0.065 0.000 1.087 425 F CA 0.407 58.433 58.000 0.043 0.000 1.365 425 F CB -0.697 38.355 39.000 0.086 0.000 1.056 425 F HN 0.004 nan 8.300 nan 0.000 0.506 426 R N 0.575 121.219 120.500 0.240 0.000 2.093 426 R HA -0.043 4.293 4.340 -0.007 0.000 0.224 426 R C 0.058 176.452 176.300 0.157 0.000 1.101 426 R CA 1.210 57.416 56.100 0.177 0.000 0.979 426 R CB 0.027 30.404 30.300 0.128 0.000 0.877 426 R HN 0.203 nan 8.270 nan 0.000 0.441 427 E N -0.009 120.310 120.200 0.199 0.000 3.896 427 E HA 0.145 4.491 4.350 -0.007 0.000 0.217 427 E C -2.151 174.590 176.600 0.235 0.000 1.150 427 E CA -1.482 55.028 56.400 0.183 0.000 1.338 427 E CB 1.711 31.511 29.700 0.167 0.000 1.242 427 E HN 0.312 nan 8.360 nan 0.000 0.435 428 P HA -0.148 nan 4.420 nan 0.000 0.223 428 P C 1.420 178.795 177.300 0.126 0.000 1.151 428 P CA 0.490 63.716 63.100 0.210 0.000 0.787 428 P CB 0.461 32.249 31.700 0.146 0.000 0.788 429 L N 0.702 121.963 121.223 0.064 0.000 2.083 429 L HA -0.083 4.253 4.340 -0.007 0.000 0.209 429 L C 2.576 179.422 176.870 -0.041 0.000 1.083 429 L CA 1.906 56.753 54.840 0.012 0.000 0.752 429 L CB -1.059 41.005 42.059 0.008 0.000 0.899 429 L HN -0.181 nan 8.230 nan 0.000 0.433 430 K N -1.537 118.801 120.400 -0.103 0.000 2.001 430 K HA -0.221 4.095 4.320 -0.007 0.000 0.208 430 K C 2.112 178.503 176.600 -0.347 0.000 1.048 430 K CA 1.997 58.113 56.287 -0.285 0.000 0.932 430 K CB -0.431 31.777 32.500 -0.488 0.000 0.715 430 K HN 0.344 nan 8.250 nan 0.000 0.437 431 Y N 0.446 120.740 120.300 -0.011 0.000 2.314 431 Y HA -0.121 4.425 4.550 -0.007 0.000 0.293 431 Y C 2.222 178.112 175.900 -0.016 0.000 1.129 431 Y CA 0.696 58.787 58.100 -0.016 0.000 1.201 431 Y CB -0.180 38.271 38.460 -0.015 0.000 0.999 431 Y HN -0.126 nan 8.280 nan 0.000 0.541 432 V N -1.267 118.710 119.914 0.104 0.000 2.358 432 V HA -0.221 3.894 4.120 -0.007 0.000 0.246 432 V C 2.187 178.285 176.094 0.007 0.000 1.047 432 V CA 1.386 63.716 62.300 0.051 0.000 1.035 432 V CB -0.730 31.116 31.823 0.039 0.000 0.658 432 V HN 0.211 nan 8.190 nan 0.000 0.452 433 V N -0.073 119.828 119.914 -0.022 0.000 2.343 433 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 433 V C 2.419 178.482 176.094 -0.051 0.000 1.051 433 V CA 2.065 64.337 62.300 -0.046 0.000 1.036 433 V CB -0.566 31.217 31.823 -0.067 0.000 0.654 433 V HN 0.615 nan 8.190 nan 0.000 0.451 434 E N 0.072 120.235 120.200 -0.062 0.000 2.072 434 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 434 E C 2.298 178.888 176.600 -0.017 0.000 0.985 434 E CA 1.271 57.639 56.400 -0.054 0.000 0.801 434 E CB -0.301 29.354 29.700 -0.074 0.000 0.750 434 E HN 0.606 nan 8.360 nan 0.000 0.452 435 A N 1.295 124.120 122.820 0.009 0.000 1.929 435 A HA -0.026 4.290 4.320 -0.007 0.000 0.216 435 A C 2.352 179.936 177.584 -0.001 0.000 1.176 435 A CA 1.408 53.454 52.037 0.015 0.000 0.628 435 A CB -0.472 18.547 19.000 0.031 0.000 0.816 435 A HN 0.282 nan 8.150 nan 0.000 0.444 436 A N -0.050 122.765 122.820 -0.007 0.000 1.933 436 A HA 0.175 4.491 4.320 -0.007 0.000 0.218 436 A C 2.462 180.037 177.584 -0.016 0.000 1.175 436 A CA 1.974 54.004 52.037 -0.011 0.000 0.628 436 A CB -0.891 18.100 19.000 -0.015 0.000 0.814 436 A HN 0.988 nan 8.150 nan 0.000 0.444 437 A N -0.252 122.553 122.820 -0.025 0.000 1.930 437 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 437 A C 1.874 179.445 177.584 -0.021 0.000 1.175 437 A CA 1.508 53.527 52.037 -0.030 0.000 0.627 437 A CB -0.493 18.480 19.000 -0.046 0.000 0.815 437 A HN 0.621 nan 8.150 nan 0.000 0.443 438 E N -0.206 119.984 120.200 -0.016 0.000 2.118 438 E HA -0.185 4.161 4.350 -0.007 0.000 0.195 438 E C 1.653 178.249 176.600 -0.008 0.000 0.992 438 E CA 1.577 57.970 56.400 -0.011 0.000 0.804 438 E CB -0.328 29.369 29.700 -0.005 0.000 0.741 438 E HN 0.918 nan 8.360 nan 0.000 0.458 439 I N -1.147 119.419 120.570 -0.007 0.000 3.928 439 I HA 0.096 4.261 4.170 -0.007 0.000 0.335 439 I C 1.769 177.885 176.117 -0.003 0.000 1.325 439 I CA -0.154 61.143 61.300 -0.005 0.000 1.107 439 I CB 0.056 38.053 38.000 -0.004 0.000 1.014 439 I HN -0.097 nan 8.210 nan 0.000 0.400 440 K N 1.470 121.868 120.400 -0.004 0.000 2.152 440 K HA -0.150 4.166 4.320 -0.007 0.000 0.206 440 K C 0.683 177.285 176.600 0.003 0.000 1.048 440 K CA 2.123 58.410 56.287 -0.000 0.000 0.933 440 K CB -0.687 31.810 32.500 -0.005 0.000 0.721 440 K HN 0.408 nan 8.250 nan 0.000 0.447 441 N N 0.722 119.422 118.700 -0.000 0.000 2.295 441 N HA 0.051 4.787 4.740 -0.007 0.000 0.221 441 N C -0.340 175.170 175.510 0.001 0.000 1.129 441 N CA -0.072 52.978 53.050 0.001 0.000 0.836 441 N CB 0.773 39.259 38.487 -0.001 0.000 1.040 441 N HN 0.349 nan 8.380 nan 0.000 0.494 442 E N -0.231 119.969 120.200 0.000 0.000 2.603 442 E HA 0.167 4.513 4.350 -0.007 0.000 0.211 442 E C -0.061 176.539 176.600 -0.000 0.000 0.995 442 E CA -0.043 56.356 56.400 -0.001 0.000 0.990 442 E CB 1.144 30.843 29.700 -0.003 0.000 1.036 442 E HN 0.198 nan 8.360 nan 0.000 0.475 443 I N 0.000 120.572 120.570 0.003 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 443 I CA 0.000 61.303 61.300 0.005 0.000 1.566 443 I CB 0.000 38.010 38.000 0.016 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494