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 3m1v_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 0.000 177.489 177.584 -0.158 0.000 1.274 2 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 K N 0.102 120.294 120.400 -0.347 0.000 2.228 3 K HA 0.146 4.462 4.320 -0.007 0.000 0.202 3 K C -0.507 175.669 176.600 -0.706 0.000 1.051 3 K CA 1.285 57.190 56.287 -0.637 0.000 0.960 3 K CB -0.072 31.818 32.500 -1.017 0.000 0.743 3 K HN 0.527 nan 8.250 nan 0.000 0.458 4 F N 0.086 120.073 119.950 0.063 0.000 2.598 4 F HA 0.264 4.786 4.527 -0.007 0.000 0.327 4 F C 1.041 176.878 175.800 0.061 0.000 1.057 4 F CA -1.264 56.776 58.000 0.067 0.000 0.957 4 F CB 1.356 40.408 39.000 0.088 0.000 1.278 4 F HN -0.223 nan 8.300 nan 0.000 0.484 5 E N -0.408 119.951 120.200 0.265 0.000 2.400 5 E HA 0.024 4.369 4.350 -0.007 0.000 0.195 5 E C -0.683 176.012 176.600 0.157 0.000 1.012 5 E CA 0.119 56.614 56.400 0.159 0.000 0.875 5 E CB 0.023 29.799 29.700 0.127 0.000 0.859 5 E HN 0.646 nan 8.360 nan 0.000 0.498 6 D N 1.519 122.036 120.400 0.194 0.000 2.423 6 D HA 0.091 4.726 4.640 -0.007 0.000 0.238 6 D C -0.143 176.246 176.300 0.149 0.000 1.142 6 D CA 0.681 54.782 54.000 0.168 0.000 0.884 6 D CB 0.721 41.632 40.800 0.185 0.000 1.199 6 D HN -0.174 nan 8.370 nan 0.000 0.438 7 K N 0.312 120.792 120.400 0.134 0.000 2.385 7 K HA 0.666 4.982 4.320 -0.007 0.000 0.248 7 K C -1.161 175.508 176.600 0.114 0.000 0.955 7 K CA -1.087 55.263 56.287 0.106 0.000 0.816 7 K CB 2.331 34.881 32.500 0.082 0.000 1.250 7 K HN 0.327 nan 8.250 nan 0.000 0.434 8 V N -1.827 118.128 119.914 0.069 0.000 2.962 8 V HA 0.520 4.636 4.120 -0.007 0.000 0.313 8 V C -1.074 175.035 176.094 0.026 0.000 1.099 8 V CA -1.068 61.256 62.300 0.040 0.000 0.971 8 V CB 2.078 33.857 31.823 -0.073 0.000 1.028 8 V HN 0.581 nan 8.190 nan 0.000 0.430 9 D N 2.750 123.183 120.400 0.055 0.000 2.198 9 D HA 0.628 5.264 4.640 -0.007 0.000 0.245 9 D C -0.425 175.904 176.300 0.049 0.000 1.079 9 D CA 0.087 54.112 54.000 0.041 0.000 0.854 9 D CB 1.993 42.877 40.800 0.140 0.000 1.148 9 D HN 0.566 nan 8.370 nan 0.000 0.456 10 L N 2.213 123.375 121.223 -0.102 0.000 2.317 10 L HA 0.446 4.782 4.340 -0.007 0.000 0.281 10 L C -0.645 176.068 176.870 -0.261 0.000 1.024 10 L CA -0.831 53.962 54.840 -0.078 0.000 0.810 10 L CB 0.705 42.712 42.059 -0.088 0.000 1.240 10 L HN 0.277 nan 8.230 nan 0.000 0.427 11 Y N -0.236 119.996 120.300 -0.112 0.000 2.602 11 Y HA 0.343 4.889 4.550 -0.007 0.000 0.342 11 Y C -0.025 175.796 175.900 -0.132 0.000 1.029 11 Y CA -1.086 56.931 58.100 -0.138 0.000 1.080 11 Y CB 1.551 39.905 38.460 -0.177 0.000 1.284 11 Y HN 0.638 nan 8.280 nan 0.000 0.485 12 D N -1.272 119.125 120.400 -0.005 0.000 2.466 12 D HA 0.098 4.734 4.640 -0.007 0.000 0.262 12 D C 0.239 176.521 176.300 -0.029 0.000 1.177 12 D CA -0.557 53.418 54.000 -0.040 0.000 1.035 12 D CB 0.435 41.193 40.800 -0.070 0.000 1.105 12 D HN 0.578 nan 8.370 nan 0.000 0.551 13 D N -1.523 118.871 120.400 -0.010 0.000 2.352 13 D HA -0.074 4.561 4.640 -0.007 0.000 0.232 13 D C 0.844 177.186 176.300 0.071 0.000 1.055 13 D CA 0.267 54.290 54.000 0.038 0.000 0.891 13 D CB -0.212 40.615 40.800 0.045 0.000 0.897 13 D HN 0.347 nan 8.370 nan 0.000 0.529 14 R N -0.761 119.734 120.500 -0.008 0.000 2.472 14 R HA 0.349 4.684 4.340 -0.007 0.000 0.279 14 R C 1.002 177.123 176.300 -0.298 0.000 0.953 14 R CA 0.313 56.421 56.100 0.014 0.000 1.088 14 R CB 0.683 30.992 30.300 0.016 0.000 1.197 14 R HN 0.197 nan 8.270 nan 0.000 0.536 15 G N 1.234 109.663 108.800 -0.619 0.000 2.137 15 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.237 15 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.237 15 G C -0.510 174.151 174.900 -0.400 0.000 1.002 15 G CA -0.302 44.042 45.100 -1.259 0.000 0.702 15 G HN 0.247 nan 8.290 nan 0.000 0.515 16 N N -0.192 118.431 118.700 -0.129 0.000 2.443 16 N HA 0.518 5.254 4.740 -0.007 0.000 0.295 16 N C 0.245 175.720 175.510 -0.059 0.000 1.076 16 N CA -0.672 52.363 53.050 -0.025 0.000 0.919 16 N CB 1.795 40.241 38.487 -0.067 0.000 1.176 16 N HN 0.311 nan 8.380 nan 0.000 0.487 17 L N 2.295 123.380 121.223 -0.229 0.000 2.490 17 L HA 0.001 4.337 4.340 -0.007 0.000 0.274 17 L C 0.661 177.294 176.870 -0.395 0.000 1.201 17 L CA 0.498 54.922 54.840 -0.693 0.000 0.869 17 L CB 0.598 42.343 42.059 -0.523 0.000 1.123 17 L HN 0.390 nan 8.230 nan 0.000 0.484 18 V N 2.271 121.938 119.914 -0.412 0.000 2.743 18 V HA 0.323 4.439 4.120 -0.007 0.000 0.237 18 V C 0.002 175.972 176.094 -0.207 0.000 1.113 18 V CA 0.509 62.666 62.300 -0.239 0.000 1.141 18 V CB 0.097 31.808 31.823 -0.185 0.000 0.873 18 V HN 0.853 nan 8.190 nan 0.000 0.486 19 E N 0.310 120.371 120.200 -0.232 0.000 2.311 19 E HA 0.338 4.683 4.350 -0.007 0.000 0.281 19 E C -0.884 175.624 176.600 -0.154 0.000 0.905 19 E CA -0.466 55.842 56.400 -0.155 0.000 0.778 19 E CB 1.540 31.177 29.700 -0.106 0.000 1.240 19 E HN 0.607 nan 8.360 nan 0.000 0.410 20 E N 3.571 123.704 120.200 -0.113 0.000 2.283 20 E HA 0.352 4.697 4.350 -0.007 0.000 0.271 20 E C -0.553 176.028 176.600 -0.033 0.000 1.031 20 E CA -0.712 55.643 56.400 -0.075 0.000 0.868 20 E CB 0.878 30.549 29.700 -0.049 0.000 1.094 20 E HN 0.285 nan 8.360 nan 0.000 0.401 21 Q N -0.421 119.376 119.800 -0.004 0.000 2.452 21 Q HA -0.131 4.204 4.340 -0.007 0.000 0.318 21 Q C -0.915 175.094 176.000 0.015 0.000 1.386 21 Q CA 0.562 56.377 55.803 0.020 0.000 0.872 21 Q CB -1.945 26.808 28.738 0.025 0.000 1.151 21 Q HN 0.501 nan 8.270 nan 0.000 0.417 22 V N 1.069 120.987 119.914 0.008 0.000 2.546 22 V HA 0.256 4.371 4.120 -0.007 0.000 0.284 22 V C -1.696 174.418 176.094 0.032 0.000 1.050 22 V CA -1.350 60.955 62.300 0.009 0.000 0.981 22 V CB 1.271 33.088 31.823 -0.009 0.000 0.990 22 V HN 0.150 nan 8.190 nan 0.000 0.474 23 P HA 0.012 nan 4.420 nan 0.000 0.266 23 P C 0.652 177.998 177.300 0.077 0.000 1.195 23 P CA -0.142 62.998 63.100 0.067 0.000 0.768 23 P CB 0.558 32.293 31.700 0.058 0.000 0.838 24 L N 4.268 125.561 121.223 0.117 0.000 2.043 24 L HA -0.206 4.129 4.340 -0.007 0.000 0.212 24 L C 1.614 178.563 176.870 0.130 0.000 1.075 24 L CA 2.047 56.964 54.840 0.129 0.000 0.752 24 L CB -1.102 41.068 42.059 0.186 0.000 0.891 24 L HN 0.386 nan 8.230 nan 0.000 0.432 25 E N -0.679 119.614 120.200 0.154 0.000 2.478 25 E HA -0.047 4.299 4.350 -0.007 0.000 0.198 25 E C 2.037 178.672 176.600 0.059 0.000 1.046 25 E CA 0.562 57.042 56.400 0.132 0.000 0.870 25 E CB -0.197 29.586 29.700 0.138 0.000 0.818 25 E HN 0.652 nan 8.360 nan 0.000 0.527 26 A N 0.492 123.338 122.820 0.043 0.000 2.172 26 A HA -0.072 4.243 4.320 -0.007 0.000 0.216 26 A C 1.823 179.410 177.584 0.004 0.000 1.154 26 A CA 0.731 52.777 52.037 0.015 0.000 0.701 26 A CB -0.152 18.855 19.000 0.011 0.000 0.789 26 A HN 0.197 nan 8.150 nan 0.000 0.465 27 L N -0.609 120.622 121.223 0.013 0.000 2.607 27 L HA 0.121 4.456 4.340 -0.007 0.000 0.228 27 L C 1.140 178.000 176.870 -0.016 0.000 1.123 27 L CA -0.132 54.708 54.840 -0.001 0.000 0.890 27 L CB 0.177 42.239 42.059 0.006 0.000 1.103 27 L HN 0.310 nan 8.230 nan 0.000 0.468 28 S N 0.452 116.138 115.700 -0.024 0.000 2.549 28 S HA 0.141 4.607 4.470 -0.007 0.000 0.279 28 S C -1.395 173.070 174.600 -0.225 0.000 1.321 28 S CA -1.175 56.959 58.200 -0.110 0.000 1.054 28 S CB 1.072 64.217 63.200 -0.091 0.000 0.899 28 S HN -0.062 nan 8.310 nan 0.000 0.497 29 P HA -0.106 nan 4.420 nan 0.000 0.217 29 P C 1.027 178.130 177.300 -0.329 0.000 1.148 29 P CA 1.181 64.075 63.100 -0.344 0.000 0.828 29 P CB 0.033 31.454 31.700 -0.466 0.000 0.783 30 L N -1.889 119.071 121.223 -0.439 0.000 2.376 30 L HA -0.057 4.279 4.340 -0.007 0.000 0.219 30 L C 2.069 178.861 176.870 -0.130 0.000 1.133 30 L CA 1.029 55.718 54.840 -0.253 0.000 0.816 30 L CB -0.291 41.639 42.059 -0.214 0.000 0.933 30 L HN -0.027 nan 8.230 nan 0.000 0.449 31 R N -1.818 118.610 120.500 -0.119 0.000 2.492 31 R HA 0.168 4.504 4.340 -0.007 0.000 0.219 31 R C 0.548 176.817 176.300 -0.050 0.000 0.886 31 R CA -0.052 56.010 56.100 -0.062 0.000 1.003 31 R CB -0.387 29.890 30.300 -0.039 0.000 1.345 31 R HN 0.124 nan 8.270 nan 0.000 0.631 32 N N 3.695 122.359 118.700 -0.059 0.000 2.442 32 N HA 0.065 4.801 4.740 -0.007 0.000 0.265 32 N C -1.868 173.624 175.510 -0.029 0.000 1.138 32 N CA -1.331 51.697 53.050 -0.036 0.000 0.956 32 N CB 1.894 40.359 38.487 -0.035 0.000 1.067 32 N HN -0.152 nan 8.380 nan 0.000 0.474 33 P HA -0.006 nan 4.420 nan 0.000 0.223 33 P C 0.765 178.061 177.300 -0.007 0.000 1.151 33 P CA 0.711 63.803 63.100 -0.014 0.000 0.787 33 P CB 0.203 31.898 31.700 -0.008 0.000 0.788 34 A N -0.238 122.587 122.820 0.008 0.000 1.929 34 A HA -0.102 4.214 4.320 -0.007 0.000 0.216 34 A C 2.203 179.799 177.584 0.019 0.000 1.176 34 A CA 1.050 53.102 52.037 0.025 0.000 0.628 34 A CB -1.438 17.607 19.000 0.075 0.000 0.816 34 A HN 0.102 nan 8.150 nan 0.000 0.444 35 I N -0.455 120.117 120.570 0.003 0.000 2.286 35 I HA -0.256 3.909 4.170 -0.007 0.000 0.248 35 I C 2.503 178.610 176.117 -0.017 0.000 1.115 35 I CA 1.739 63.034 61.300 -0.009 0.000 1.392 35 I CB -0.264 37.711 38.000 -0.041 0.000 1.065 35 I HN 0.385 nan 8.210 nan 0.000 0.418 36 K N 0.995 121.379 120.400 -0.027 0.000 2.032 36 K HA -0.205 4.111 4.320 -0.007 0.000 0.209 36 K C 2.306 178.898 176.600 -0.012 0.000 1.048 36 K CA 1.981 58.253 56.287 -0.025 0.000 0.927 36 K CB -0.044 32.440 32.500 -0.026 0.000 0.712 36 K HN 0.124 nan 8.250 nan 0.000 0.441 37 S N 0.940 116.634 115.700 -0.011 0.000 2.359 37 S HA -0.179 4.287 4.470 -0.007 0.000 0.223 37 S C 1.914 176.531 174.600 0.029 0.000 1.039 37 S CA 1.763 59.953 58.200 -0.018 0.000 1.042 37 S CB -0.304 62.866 63.200 -0.050 0.000 0.915 37 S HN 0.291 nan 8.310 nan 0.000 0.439 38 I N 0.859 121.471 120.570 0.071 0.000 2.226 38 I HA -0.154 4.012 4.170 -0.007 0.000 0.245 38 I C 2.177 178.374 176.117 0.135 0.000 1.100 38 I CA 0.870 62.291 61.300 0.201 0.000 1.374 38 I CB -0.400 37.692 38.000 0.154 0.000 1.057 38 I HN 0.148 nan 8.210 nan 0.000 0.413 39 V N 0.323 120.254 119.914 0.029 0.000 2.295 39 V HA -0.298 3.818 4.120 -0.007 0.000 0.246 39 V C 2.414 178.482 176.094 -0.043 0.000 1.049 39 V CA 1.814 64.097 62.300 -0.029 0.000 1.024 39 V CB -0.783 31.015 31.823 -0.043 0.000 0.648 39 V HN 0.465 nan 8.190 nan 0.000 0.447 40 Q N 0.074 119.852 119.800 -0.037 0.000 2.135 40 Q HA -0.169 4.167 4.340 -0.007 0.000 0.204 40 Q C 2.369 178.316 176.000 -0.090 0.000 0.981 40 Q CA 1.739 57.488 55.803 -0.091 0.000 0.856 40 Q CB -0.547 28.153 28.738 -0.062 0.000 0.902 40 Q HN 0.736 nan 8.270 nan 0.000 0.425 41 G N 1.140 109.974 108.800 0.057 0.000 2.402 41 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.216 41 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.216 41 G C 1.424 176.500 174.900 0.293 0.000 1.162 41 G CA 0.357 45.592 45.100 0.226 0.000 0.777 41 G HN 0.151 nan 8.290 nan 0.000 0.539 42 I N 1.115 121.745 120.570 0.099 0.000 2.208 42 I HA -0.134 4.032 4.170 -0.007 0.000 0.245 42 I C 2.621 178.687 176.117 -0.086 0.000 1.097 42 I CA 1.329 62.553 61.300 -0.126 0.000 1.363 42 I CB -0.840 37.017 38.000 -0.239 0.000 1.051 42 I HN 0.235 nan 8.210 nan 0.000 0.413 43 K N 0.538 120.842 120.400 -0.160 0.000 2.097 43 K HA -0.170 4.146 4.320 -0.007 0.000 0.206 43 K C 1.920 178.338 176.600 -0.303 0.000 1.049 43 K CA 1.412 57.559 56.287 -0.234 0.000 0.933 43 K CB -0.163 32.129 32.500 -0.348 0.000 0.717 43 K HN 0.435 nan 8.250 nan 0.000 0.442 44 R N 0.209 120.498 120.500 -0.352 0.000 2.362 44 R HA 0.119 4.455 4.340 -0.007 0.000 0.227 44 R C -0.303 176.004 176.300 0.013 0.000 0.905 44 R CA 0.101 56.018 56.100 -0.305 0.000 1.067 44 R CB 0.386 30.435 30.300 -0.417 0.000 1.078 44 R HN -0.181 nan 8.270 nan 0.000 0.516 45 T N 1.469 116.050 114.554 0.045 0.000 2.837 45 T HA 0.466 4.812 4.350 -0.007 0.000 0.285 45 T C -0.780 173.959 174.700 0.065 0.000 0.984 45 T CA -0.377 61.715 62.100 -0.013 0.000 1.049 45 T CB 2.174 70.961 68.868 -0.135 0.000 0.947 45 T HN -0.066 nan 8.240 nan 0.000 0.472 46 V N 1.934 121.842 119.914 -0.011 0.000 2.709 46 V HA 0.742 4.858 4.120 -0.007 0.000 0.308 46 V C -0.092 175.992 176.094 -0.017 0.000 1.062 46 V CA -1.253 61.090 62.300 0.072 0.000 0.901 46 V CB 1.906 33.769 31.823 0.067 0.000 1.003 46 V HN 1.065 nan 8.190 nan 0.000 0.425 47 A N 3.927 126.798 122.820 0.085 0.000 2.289 47 A HA 0.758 5.074 4.320 -0.007 0.000 0.298 47 A C -0.538 177.011 177.584 -0.059 0.000 1.208 47 A CA -0.377 51.673 52.037 0.022 0.000 0.845 47 A CB 0.807 19.892 19.000 0.142 0.000 1.125 47 A HN 0.732 nan 8.150 nan 0.000 0.517 48 V N 3.663 123.485 119.914 -0.153 0.000 2.370 48 V HA 0.229 4.344 4.120 -0.007 0.000 0.283 48 V C 0.018 175.997 176.094 -0.190 0.000 1.023 48 V CA -0.768 61.371 62.300 -0.268 0.000 0.857 48 V CB 1.394 32.844 31.823 -0.622 0.000 0.985 48 V HN 0.881 nan 8.190 nan 0.000 0.443 49 N N 4.747 123.368 118.700 -0.132 0.000 2.767 49 N HA 0.310 5.045 4.740 -0.007 0.000 0.238 49 N C 0.822 176.288 175.510 -0.073 0.000 1.083 49 N CA -0.148 52.856 53.050 -0.076 0.000 0.964 49 N CB 0.669 39.133 38.487 -0.039 0.000 1.252 49 N HN 0.656 nan 8.380 nan 0.000 0.512 50 L N 1.156 122.336 121.223 -0.072 0.000 2.046 50 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 50 L C 2.172 179.044 176.870 0.003 0.000 1.077 50 L CA 1.156 55.980 54.840 -0.026 0.000 0.747 50 L CB -0.195 41.870 42.059 0.011 0.000 0.896 50 L HN 0.584 nan 8.230 nan 0.000 0.432 51 E N 0.386 120.586 120.200 0.000 0.000 2.058 51 E HA -0.213 4.132 4.350 -0.007 0.000 0.194 51 E C 2.163 178.763 176.600 -0.001 0.000 0.997 51 E CA 1.352 57.755 56.400 0.004 0.000 0.801 51 E CB -0.180 29.522 29.700 0.003 0.000 0.746 51 E HN 0.465 nan 8.360 nan 0.000 0.450 52 G N 1.005 109.801 108.800 -0.006 0.000 2.408 52 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.217 52 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.217 52 G C 1.584 176.483 174.900 -0.002 0.000 1.150 52 G CA 0.836 45.934 45.100 -0.003 0.000 0.776 52 G HN 0.256 nan 8.290 nan 0.000 0.542 53 I N 0.403 120.970 120.570 -0.004 0.000 2.226 53 I HA -0.142 4.023 4.170 -0.007 0.000 0.245 53 I C 2.637 178.757 176.117 0.005 0.000 1.100 53 I CA 1.486 62.789 61.300 0.005 0.000 1.374 53 I CB -0.177 37.831 38.000 0.015 0.000 1.057 53 I HN 0.280 nan 8.210 nan 0.000 0.413 54 E N 1.109 121.311 120.200 0.003 0.000 2.110 54 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 54 E C 1.891 178.480 176.600 -0.019 0.000 0.988 54 E CA 1.282 57.674 56.400 -0.014 0.000 0.804 54 E CB 0.091 29.787 29.700 -0.007 0.000 0.745 54 E HN 0.445 nan 8.360 nan 0.000 0.458 55 N N 0.628 119.322 118.700 -0.009 0.000 2.142 55 N HA -0.123 4.613 4.740 -0.007 0.000 0.186 55 N C 1.701 177.208 175.510 -0.006 0.000 1.023 55 N CA 1.309 54.355 53.050 -0.008 0.000 0.852 55 N CB -0.524 37.961 38.487 -0.003 0.000 0.998 55 N HN 0.235 nan 8.380 nan 0.000 0.424 56 A N 1.427 124.246 122.820 -0.001 0.000 1.908 56 A HA -0.082 4.234 4.320 -0.007 0.000 0.218 56 A C 2.403 179.986 177.584 -0.001 0.000 1.181 56 A CA 1.027 53.066 52.037 0.003 0.000 0.627 56 A CB -0.810 18.195 19.000 0.010 0.000 0.818 56 A HN 0.209 nan 8.150 nan 0.000 0.445 57 L N -0.087 121.131 121.223 -0.007 0.000 2.017 57 L HA -0.229 4.107 4.340 -0.007 0.000 0.208 57 L C 2.679 179.534 176.870 -0.024 0.000 1.073 57 L CA 2.005 56.835 54.840 -0.016 0.000 0.745 57 L CB -0.469 41.572 42.059 -0.030 0.000 0.894 57 L HN 0.623 nan 8.230 nan 0.000 0.432 58 K N -0.209 120.173 120.400 -0.031 0.000 2.283 58 K HA -0.114 4.201 4.320 -0.007 0.000 0.202 58 K C 1.575 178.164 176.600 -0.019 0.000 1.048 58 K CA 1.708 57.976 56.287 -0.032 0.000 0.948 58 K CB -0.367 32.111 32.500 -0.037 0.000 0.742 58 K HN 0.371 nan 8.250 nan 0.000 0.458 59 T N -3.479 111.068 114.554 -0.011 0.000 3.040 59 T HA 0.416 4.761 4.350 -0.007 0.000 0.250 59 T C 1.043 175.742 174.700 -0.002 0.000 1.058 59 T CA 0.094 62.191 62.100 -0.006 0.000 0.988 59 T CB 0.319 69.186 68.868 -0.002 0.000 0.993 59 T HN 0.367 nan 8.240 nan 0.000 0.519 60 A N 1.141 123.960 122.820 -0.001 0.000 2.826 60 A HA -0.205 4.111 4.320 -0.007 0.000 0.274 60 A C 0.391 177.980 177.584 0.008 0.000 1.443 60 A CA 1.121 53.161 52.037 0.004 0.000 0.833 60 A CB -2.504 16.499 19.000 0.005 0.000 1.023 60 A HN 0.662 nan 8.150 nan 0.000 0.600 61 K N 0.281 120.685 120.400 0.008 0.000 2.184 61 K HA 0.448 4.763 4.320 -0.007 0.000 0.259 61 K C -0.030 176.580 176.600 0.016 0.000 1.119 61 K CA 0.359 56.653 56.287 0.012 0.000 0.991 61 K CB 0.786 33.292 32.500 0.010 0.000 1.522 61 K HN 0.777 nan 8.250 nan 0.000 0.405 62 V N -2.014 117.912 119.914 0.020 0.000 2.962 62 V HA 0.855 4.971 4.120 -0.007 0.000 0.313 62 V C 0.666 176.779 176.094 0.031 0.000 1.099 62 V CA -0.406 61.910 62.300 0.027 0.000 0.971 62 V CB 1.544 33.384 31.823 0.028 0.000 1.028 62 V HN 0.758 nan 8.190 nan 0.000 0.430 63 G N 0.090 108.914 108.800 0.040 0.000 2.159 63 G HA2 0.419 4.375 3.960 -0.007 0.000 0.227 63 G HA3 0.419 4.375 3.960 -0.007 0.000 0.227 63 G C 1.222 176.147 174.900 0.042 0.000 0.986 63 G CA 0.254 45.380 45.100 0.044 0.000 0.651 63 G HN 3.061 nan 8.290 nan 0.000 0.523 64 G N -1.378 107.445 108.800 0.039 0.000 2.354 64 G HA2 0.440 4.395 3.960 -0.007 0.000 0.582 64 G HA3 0.440 4.395 3.960 -0.007 0.000 0.582 64 G C -2.916 172.000 174.900 0.028 0.000 1.316 64 G CA -0.060 45.062 45.100 0.035 0.000 0.995 64 G HN 0.703 nan 8.290 nan 0.000 0.573 65 P HA 0.412 nan 4.420 nan 0.000 0.263 65 P C 0.815 178.127 177.300 0.019 0.000 1.195 65 P CA 1.933 65.047 63.100 0.023 0.000 0.762 65 P CB 1.037 32.751 31.700 0.023 0.000 0.799 66 A N 1.462 124.293 122.820 0.018 0.000 3.153 66 A HA -0.237 4.079 4.320 -0.007 0.000 0.265 66 A C 0.691 178.284 177.584 0.014 0.000 1.212 66 A CA 0.933 52.979 52.037 0.015 0.000 1.018 66 A CB -2.432 16.576 19.000 0.014 0.000 1.130 66 A HN 0.561 nan 8.150 nan 0.000 0.873 67 C N -0.113 119.196 119.300 0.016 0.000 2.539 67 C HA 0.688 5.143 4.460 -0.007 0.000 0.392 67 C C 0.570 175.569 174.990 0.014 0.000 1.269 67 C CA 0.405 59.432 59.018 0.016 0.000 2.250 67 C CB 0.963 28.714 27.740 0.019 0.000 2.584 67 C HN 0.735 nan 8.230 nan 0.000 0.589 68 K N 2.046 122.454 120.400 0.012 0.000 2.557 68 K HA 0.568 4.884 4.320 -0.007 0.000 0.261 68 K C -1.842 174.764 176.600 0.010 0.000 0.932 68 K CA -0.464 55.829 56.287 0.011 0.000 0.829 68 K CB 0.989 33.494 32.500 0.008 0.000 1.358 68 K HN 0.699 nan 8.250 nan 0.000 0.430 69 I N 5.189 125.765 120.570 0.010 0.000 2.371 69 I HA 0.268 4.434 4.170 -0.007 0.000 0.282 69 I C 0.114 176.236 176.117 0.007 0.000 1.031 69 I CA -0.741 60.565 61.300 0.010 0.000 1.180 69 I CB 1.333 39.340 38.000 0.012 0.000 1.336 69 I HN 0.526 nan 8.210 nan 0.000 0.467 70 M N 4.671 124.275 119.600 0.006 0.000 2.251 70 M HA 0.128 4.604 4.480 -0.007 0.000 0.343 70 M C 1.384 177.686 176.300 0.004 0.000 1.245 70 M CA 1.137 56.439 55.300 0.004 0.000 1.061 70 M CB 0.218 32.820 32.600 0.003 0.000 1.723 70 M HN 0.971 nan 8.290 nan 0.000 0.449 71 G N 1.799 110.601 108.800 0.002 0.000 2.213 71 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.236 71 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.236 71 G C 0.857 175.760 174.900 0.005 0.000 0.991 71 G CA -0.350 44.751 45.100 0.002 0.000 0.629 71 G HN 0.618 nan 8.290 nan 0.000 0.517 72 R N 0.818 121.322 120.500 0.007 0.000 2.359 72 R HA 0.238 4.573 4.340 -0.007 0.000 0.231 72 R C 0.425 176.728 176.300 0.006 0.000 0.913 72 R CA 0.110 56.217 56.100 0.011 0.000 1.075 72 R CB 0.099 30.408 30.300 0.015 0.000 1.087 72 R HN 0.572 nan 8.270 nan 0.000 0.515 73 E N 0.881 121.081 120.200 0.000 0.000 2.442 73 E HA 0.094 4.440 4.350 -0.007 0.000 0.262 73 E C -0.414 176.178 176.600 -0.013 0.000 1.004 73 E CA 0.615 57.011 56.400 -0.008 0.000 0.928 73 E CB 0.490 30.184 29.700 -0.010 0.000 0.937 73 E HN 0.017 nan 8.360 nan 0.000 0.446 74 L N 2.416 123.623 121.223 -0.026 0.000 2.439 74 L HA 0.313 4.649 4.340 -0.007 0.000 0.270 74 L C -0.887 175.937 176.870 -0.078 0.000 0.972 74 L CA -0.890 53.923 54.840 -0.045 0.000 0.836 74 L CB 1.888 43.922 42.059 -0.042 0.000 1.255 74 L HN 0.418 nan 8.230 nan 0.000 0.404 75 D N 4.801 125.146 120.400 -0.092 0.000 2.485 75 D HA 0.470 5.105 4.640 -0.007 0.000 0.229 75 D C -1.053 175.126 176.300 -0.202 0.000 1.101 75 D CA 0.006 53.939 54.000 -0.111 0.000 0.906 75 D CB 0.539 41.296 40.800 -0.072 0.000 1.019 75 D HN 0.290 nan 8.370 nan 0.000 0.516 76 L N 2.409 123.452 121.223 -0.300 0.000 2.341 76 L HA 0.347 4.683 4.340 -0.007 0.000 0.278 76 L C 0.137 176.722 176.870 -0.475 0.000 1.005 76 L CA -1.033 53.423 54.840 -0.639 0.000 0.818 76 L CB 2.000 43.531 42.059 -0.881 0.000 1.259 76 L HN 0.148 nan 8.230 nan 0.000 0.418 77 D N 2.969 123.108 120.400 -0.435 0.000 2.619 77 D HA 0.190 4.825 4.640 -0.007 0.000 0.224 77 D C 0.987 177.397 176.300 0.182 0.000 1.133 77 D CA 0.155 54.128 54.000 -0.045 0.000 1.017 77 D CB 0.302 41.152 40.800 0.084 0.000 1.077 77 D HN 0.417 nan 8.370 nan 0.000 0.503 78 I N 0.612 121.246 120.570 0.107 0.000 2.233 78 I HA -0.223 3.943 4.170 -0.007 0.000 0.243 78 I C 2.255 178.484 176.117 0.187 0.000 1.093 78 I CA 0.471 61.927 61.300 0.260 0.000 1.380 78 I CB 0.127 38.219 38.000 0.154 0.000 1.067 78 I HN 0.160 nan 8.210 nan 0.000 0.413 79 V N 0.962 120.942 119.914 0.109 0.000 2.343 79 V HA -0.212 3.904 4.120 -0.007 0.000 0.247 79 V C 2.541 178.687 176.094 0.086 0.000 1.051 79 V CA 2.142 64.492 62.300 0.083 0.000 1.036 79 V CB -1.350 30.503 31.823 0.050 0.000 0.654 79 V HN 0.586 nan 8.190 nan 0.000 0.451 80 G N -0.019 108.836 108.800 0.092 0.000 2.470 80 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.220 80 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.220 80 G C 1.087 176.043 174.900 0.094 0.000 1.121 80 G CA 0.697 45.848 45.100 0.085 0.000 0.766 80 G HN 0.557 nan 8.290 nan 0.000 0.553 81 N N 0.346 119.126 118.700 0.133 0.000 2.275 81 N HA 0.258 4.994 4.740 -0.007 0.000 0.236 81 N C 1.884 177.435 175.510 0.068 0.000 1.154 81 N CA 0.450 53.551 53.050 0.085 0.000 0.866 81 N CB 0.903 39.437 38.487 0.079 0.000 1.093 81 N HN 0.237 nan 8.380 nan 0.000 0.515 82 A N 1.283 124.155 122.820 0.086 0.000 1.908 82 A HA -0.196 4.120 4.320 -0.007 0.000 0.218 82 A C 2.065 179.689 177.584 0.066 0.000 1.181 82 A CA 1.439 53.532 52.037 0.094 0.000 0.627 82 A CB -0.231 18.824 19.000 0.090 0.000 0.818 82 A HN 0.236 nan 8.150 nan 0.000 0.445 83 E N -0.580 119.642 120.200 0.037 0.000 2.058 83 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 83 E C 2.361 178.956 176.600 -0.009 0.000 0.997 83 E CA 1.541 57.951 56.400 0.017 0.000 0.801 83 E CB -0.251 29.454 29.700 0.008 0.000 0.746 83 E HN 0.590 nan 8.360 nan 0.000 0.450 84 S N -0.133 115.550 115.700 -0.028 0.000 2.368 84 S HA -0.130 4.336 4.470 -0.007 0.000 0.225 84 S C 1.961 176.510 174.600 -0.085 0.000 1.030 84 S CA 0.948 59.110 58.200 -0.064 0.000 0.999 84 S CB -0.236 62.911 63.200 -0.089 0.000 0.844 84 S HN 0.186 nan 8.310 nan 0.000 0.459 85 I N 1.605 122.136 120.570 -0.065 0.000 2.179 85 I HA -0.159 4.007 4.170 -0.007 0.000 0.242 85 I C 2.855 178.893 176.117 -0.133 0.000 1.088 85 I CA 1.157 62.410 61.300 -0.079 0.000 1.357 85 I CB -0.579 37.444 38.000 0.038 0.000 1.051 85 I HN 0.395 nan 8.210 nan 0.000 0.409 86 A N 0.740 123.546 122.820 -0.023 0.000 1.908 86 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 86 A C 2.530 180.040 177.584 -0.122 0.000 1.181 86 A CA 2.031 54.047 52.037 -0.036 0.000 0.627 86 A CB -0.897 18.174 19.000 0.119 0.000 0.818 86 A HN 0.456 nan 8.150 nan 0.000 0.445 87 A N -0.257 122.512 122.820 -0.085 0.000 1.902 87 A HA 0.157 4.473 4.320 -0.007 0.000 0.217 87 A C 2.499 180.008 177.584 -0.124 0.000 1.181 87 A CA 2.104 54.090 52.037 -0.086 0.000 0.623 87 A CB -0.975 17.987 19.000 -0.062 0.000 0.818 87 A HN 1.079 nan 8.150 nan 0.000 0.443 88 A N -0.222 122.506 122.820 -0.153 0.000 1.930 88 A HA 0.193 4.508 4.320 -0.007 0.000 0.217 88 A C 2.481 179.930 177.584 -0.225 0.000 1.175 88 A CA 1.975 53.912 52.037 -0.167 0.000 0.627 88 A CB -0.924 17.977 19.000 -0.165 0.000 0.815 88 A HN 1.020 nan 8.150 nan 0.000 0.443 89 A N -0.220 122.380 122.820 -0.366 0.000 1.898 89 A HA -0.137 4.178 4.320 -0.007 0.000 0.216 89 A C 2.120 179.528 177.584 -0.294 0.000 1.181 89 A CA 1.898 53.629 52.037 -0.510 0.000 0.620 89 A CB -0.431 17.786 19.000 -1.305 0.000 0.819 89 A HN 0.543 nan 8.150 nan 0.000 0.442 90 K N -0.132 120.142 120.400 -0.209 0.000 2.097 90 K HA -0.170 4.146 4.320 -0.007 0.000 0.206 90 K C 1.841 178.392 176.600 -0.082 0.000 1.049 90 K CA 1.445 57.672 56.287 -0.101 0.000 0.933 90 K CB -0.159 32.304 32.500 -0.062 0.000 0.717 90 K HN 0.562 nan 8.250 nan 0.000 0.442 91 E N 0.205 120.348 120.200 -0.095 0.000 2.097 91 E HA -0.228 4.118 4.350 -0.007 0.000 0.196 91 E C 1.998 178.556 176.600 -0.069 0.000 1.000 91 E CA 1.642 57.997 56.400 -0.075 0.000 0.804 91 E CB -0.084 29.569 29.700 -0.079 0.000 0.740 91 E HN 0.466 nan 8.360 nan 0.000 0.454 92 M N -0.142 119.405 119.600 -0.088 0.000 2.288 92 M HA -0.034 4.441 4.480 -0.007 0.000 0.266 92 M C 2.249 178.516 176.300 -0.055 0.000 1.072 92 M CA 0.817 56.073 55.300 -0.073 0.000 1.132 92 M CB 0.020 32.567 32.600 -0.089 0.000 1.386 92 M HN 0.060 nan 8.290 nan 0.000 0.432 93 I N 0.224 120.762 120.570 -0.054 0.000 2.286 93 I HA -0.201 3.965 4.170 -0.007 0.000 0.245 93 I C 1.578 177.688 176.117 -0.011 0.000 1.104 93 I CA 0.531 61.820 61.300 -0.019 0.000 1.397 93 I CB -0.350 37.654 38.000 0.005 0.000 1.072 93 I HN 0.377 nan 8.210 nan 0.000 0.417 94 Q N 0.732 120.522 119.800 -0.017 0.000 2.492 94 Q HA 0.054 4.390 4.340 -0.007 0.000 0.238 94 Q C 0.667 176.658 176.000 -0.015 0.000 1.045 94 Q CA -0.060 55.737 55.803 -0.009 0.000 0.934 94 Q CB 1.211 29.941 28.738 -0.015 0.000 1.276 94 Q HN 0.038 nan 8.270 nan 0.000 0.521 95 V N 0.455 120.364 119.914 -0.009 0.000 2.672 95 V HA 0.052 4.168 4.120 -0.007 0.000 0.242 95 V C 0.869 176.954 176.094 -0.014 0.000 1.059 95 V CA 1.480 63.772 62.300 -0.014 0.000 1.081 95 V CB 0.430 32.247 31.823 -0.010 0.000 0.752 95 V HN 1.048 nan 8.190 nan 0.000 0.472 96 T N -2.023 112.525 114.554 -0.010 0.000 2.896 96 T HA 0.561 4.907 4.350 -0.007 0.000 0.297 96 T C -0.715 173.977 174.700 -0.013 0.000 1.108 96 T CA -0.583 61.510 62.100 -0.012 0.000 1.004 96 T CB 2.469 71.331 68.868 -0.009 0.000 1.159 96 T HN 0.146 nan 8.240 nan 0.000 0.499 97 E N 0.840 121.030 120.200 -0.015 0.000 2.442 97 E HA 0.124 4.470 4.350 -0.007 0.000 0.262 97 E C -0.065 176.526 176.600 -0.014 0.000 1.004 97 E CA 0.619 57.009 56.400 -0.016 0.000 0.928 97 E CB 0.003 29.692 29.700 -0.018 0.000 0.937 97 E HN 0.688 nan 8.360 nan 0.000 0.446 98 D N 1.536 121.927 120.400 -0.015 0.000 2.983 98 D HA -0.208 4.427 4.640 -0.007 0.000 0.225 98 D C -0.176 176.117 176.300 -0.011 0.000 1.174 98 D CA 1.361 55.353 54.000 -0.014 0.000 0.831 98 D CB -1.166 39.626 40.800 -0.014 0.000 1.104 98 D HN 0.624 nan 8.370 nan 0.000 0.421 99 D N 0.716 121.112 120.400 -0.008 0.000 2.403 99 D HA 0.107 4.743 4.640 -0.007 0.000 0.278 99 D C 1.072 177.370 176.300 -0.003 0.000 1.230 99 D CA -0.057 53.941 54.000 -0.003 0.000 1.062 99 D CB 0.219 41.022 40.800 0.004 0.000 1.119 99 D HN -0.003 nan 8.370 nan 0.000 0.557 100 D N -1.904 118.498 120.400 0.004 0.000 2.323 100 D HA -0.014 4.622 4.640 -0.007 0.000 0.239 100 D C -0.226 176.077 176.300 0.005 0.000 1.129 100 D CA -0.257 53.741 54.000 -0.002 0.000 0.865 100 D CB -1.095 39.703 40.800 -0.003 0.000 0.913 100 D HN 0.171 nan 8.370 nan 0.000 0.517 101 T N 1.637 116.198 114.554 0.012 0.000 2.888 101 T HA 0.147 4.493 4.350 -0.007 0.000 0.301 101 T C 0.062 174.762 174.700 0.001 0.000 1.001 101 T CA -0.169 61.941 62.100 0.017 0.000 1.147 101 T CB 0.424 69.301 68.868 0.016 0.000 0.931 101 T HN 0.133 nan 8.240 nan 0.000 0.541 102 N N 2.178 120.878 118.700 0.000 0.000 2.296 102 N HA 0.495 5.231 4.740 -0.007 0.000 0.294 102 N C -1.344 174.171 175.510 0.008 0.000 1.033 102 N CA -0.493 52.550 53.050 -0.013 0.000 0.839 102 N CB 2.344 40.806 38.487 -0.042 0.000 1.395 102 N HN 0.263 nan 8.380 nan 0.000 0.479 103 V N 1.346 121.270 119.914 0.017 0.000 2.419 103 V HA 0.323 4.439 4.120 -0.007 0.000 0.287 103 V C -0.251 175.865 176.094 0.036 0.000 1.017 103 V CA -0.673 61.659 62.300 0.053 0.000 0.844 103 V CB 1.771 33.645 31.823 0.085 0.000 1.011 103 V HN 0.635 nan 8.190 nan 0.000 0.429 104 E N 4.965 125.179 120.200 0.024 0.000 2.191 104 E HA 0.570 4.916 4.350 -0.007 0.000 0.263 104 E C -1.052 175.558 176.600 0.016 0.000 0.881 104 E CA -0.723 55.682 56.400 0.008 0.000 0.757 104 E CB 1.601 31.289 29.700 -0.020 0.000 1.147 104 E HN 0.627 nan 8.360 nan 0.000 0.414 105 L N 4.762 126.000 121.223 0.025 0.000 2.456 105 L HA 0.285 4.620 4.340 -0.007 0.000 0.272 105 L C -0.131 176.745 176.870 0.009 0.000 1.189 105 L CA 0.009 54.863 54.840 0.024 0.000 0.846 105 L CB 0.219 42.298 42.059 0.033 0.000 1.111 105 L HN 0.494 nan 8.230 nan 0.000 0.475 106 L N 1.114 122.340 121.223 0.005 0.000 2.350 106 L HA 0.565 4.901 4.340 -0.007 0.000 0.260 106 L C 0.739 177.613 176.870 0.006 0.000 1.015 106 L CA -0.701 54.140 54.840 0.002 0.000 0.821 106 L CB 1.834 43.891 42.059 -0.003 0.000 1.370 106 L HN 0.779 nan 8.230 nan 0.000 0.416 107 G N 0.699 109.503 108.800 0.007 0.000 2.273 107 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.280 107 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.280 107 G C 0.846 175.752 174.900 0.012 0.000 1.047 107 G CA 0.662 45.768 45.100 0.009 0.000 0.869 107 G HN 1.538 nan 8.290 nan 0.000 0.502 108 G N -1.309 107.499 108.800 0.013 0.000 2.305 108 G HA2 0.266 4.222 3.960 -0.007 0.000 0.287 108 G HA3 0.266 4.222 3.960 -0.007 0.000 0.287 108 G C 1.970 176.883 174.900 0.022 0.000 1.036 108 G CA 0.969 46.079 45.100 0.016 0.000 0.887 108 G HN 2.689 nan 8.290 nan 0.000 0.505 109 G N -1.329 107.485 108.800 0.024 0.000 2.175 109 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.244 109 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.244 109 G C 1.119 176.037 174.900 0.031 0.000 0.982 109 G CA 1.182 46.303 45.100 0.035 0.000 0.641 109 G HN 0.875 nan 8.290 nan 0.000 0.527 110 K N -0.715 119.696 120.400 0.019 0.000 2.155 110 K HA 0.128 4.444 4.320 -0.007 0.000 0.203 110 K C 1.374 177.971 176.600 -0.004 0.000 1.052 110 K CA 0.740 57.034 56.287 0.011 0.000 0.948 110 K CB 0.089 32.594 32.500 0.008 0.000 0.728 110 K HN 0.273 nan 8.250 nan 0.000 0.448 111 R N -0.897 119.598 120.500 -0.008 0.000 2.867 111 R HA 0.553 4.889 4.340 -0.007 0.000 0.268 111 R C -1.708 174.572 176.300 -0.034 0.000 1.014 111 R CA -0.583 55.499 56.100 -0.030 0.000 0.946 111 R CB 2.081 32.370 30.300 -0.019 0.000 1.208 111 R HN 0.070 nan 8.270 nan 0.000 0.477 112 A N 1.537 124.313 122.820 -0.073 0.000 2.422 112 A HA 0.589 4.905 4.320 -0.007 0.000 0.302 112 A C -1.565 175.976 177.584 -0.072 0.000 1.041 112 A CA -0.692 51.314 52.037 -0.052 0.000 0.708 112 A CB 1.223 20.203 19.000 -0.032 0.000 1.257 112 A HN 0.657 nan 8.150 nan 0.000 0.414 113 L N 2.970 124.163 121.223 -0.051 0.000 2.292 113 L HA 0.741 5.077 4.340 -0.007 0.000 0.284 113 L C -1.280 175.561 176.870 -0.047 0.000 1.065 113 L CA -0.403 54.385 54.840 -0.086 0.000 0.806 113 L CB 1.110 43.111 42.059 -0.096 0.000 1.175 113 L HN 0.443 nan 8.230 nan 0.000 0.431 114 V N 4.979 124.859 119.914 -0.057 0.000 2.531 114 V HA 0.411 4.527 4.120 -0.007 0.000 0.301 114 V C -0.677 175.409 176.094 -0.013 0.000 1.034 114 V CA -0.532 61.775 62.300 0.011 0.000 0.865 114 V CB 1.742 33.618 31.823 0.089 0.000 0.995 114 V HN 0.765 nan 8.190 nan 0.000 0.424 115 Q N 3.361 123.164 119.800 0.006 0.000 2.363 115 Q HA 0.502 4.837 4.340 -0.007 0.000 0.265 115 Q C -0.889 175.153 176.000 0.071 0.000 1.032 115 Q CA -0.574 55.235 55.803 0.011 0.000 0.746 115 Q CB 2.521 31.234 28.738 -0.040 0.000 1.237 115 Q HN 0.605 nan 8.270 nan 0.000 0.475 116 V N 4.582 124.585 119.914 0.148 0.000 2.811 116 V HA 0.140 4.256 4.120 -0.007 0.000 0.302 116 V C -1.680 174.576 176.094 0.270 0.000 1.063 116 V CA -1.088 61.346 62.300 0.224 0.000 1.088 116 V CB 0.298 32.326 31.823 0.343 0.000 0.982 116 V HN 0.617 nan 8.190 nan 0.000 0.485 117 P HA 0.120 nan 4.420 nan 0.000 0.272 117 P C 0.687 178.149 177.300 0.270 0.000 1.230 117 P CA -0.071 63.123 63.100 0.157 0.000 0.788 117 P CB 0.663 32.410 31.700 0.079 0.000 0.949 118 S N 1.853 117.673 115.700 0.199 0.000 2.374 118 S HA -0.221 4.245 4.470 -0.007 0.000 0.227 118 S C 2.030 176.738 174.600 0.179 0.000 1.037 118 S CA 1.944 60.273 58.200 0.215 0.000 1.024 118 S CB -1.067 62.196 63.200 0.105 0.000 0.861 118 S HN 0.684 nan 8.310 nan 0.000 0.456 119 A N 1.242 124.119 122.820 0.094 0.000 2.131 119 A HA -0.101 4.214 4.320 -0.007 0.000 0.220 119 A C 2.121 179.709 177.584 0.007 0.000 1.158 119 A CA 1.164 53.227 52.037 0.044 0.000 0.665 119 A CB -0.355 18.655 19.000 0.018 0.000 0.795 119 A HN 0.443 nan 8.150 nan 0.000 0.460 120 R N -1.919 118.567 120.500 -0.023 0.000 2.112 120 R HA 0.076 4.411 4.340 -0.007 0.000 0.216 120 R C 1.427 177.505 176.300 -0.369 0.000 1.080 120 R CA 1.133 57.091 56.100 -0.237 0.000 0.996 120 R CB -0.254 29.820 30.300 -0.376 0.000 0.902 120 R HN 0.581 nan 8.270 nan 0.000 0.449 121 F N 1.263 121.232 119.950 0.031 0.000 2.456 121 F HA -0.053 4.470 4.527 -0.007 0.000 0.298 121 F C 1.736 177.556 175.800 0.033 0.000 1.104 121 F CA 0.589 58.613 58.000 0.041 0.000 1.435 121 F CB -0.207 38.827 39.000 0.057 0.000 1.078 121 F HN -0.096 nan 8.300 nan 0.000 0.546 122 D N 0.385 120.870 120.400 0.143 0.000 2.133 122 D HA -0.137 4.499 4.640 -0.007 0.000 0.195 122 D C 1.876 178.206 176.300 0.050 0.000 0.997 122 D CA 1.790 55.842 54.000 0.087 0.000 0.840 122 D CB -0.340 40.497 40.800 0.062 0.000 0.947 122 D HN 0.285 nan 8.370 nan 0.000 0.452 123 V N -2.634 117.287 119.914 0.013 0.000 3.121 123 V HA 0.691 4.806 4.120 -0.007 0.000 0.344 123 V C 0.284 176.363 176.094 -0.024 0.000 1.390 123 V CA -0.507 61.789 62.300 -0.007 0.000 1.177 123 V CB -0.075 31.734 31.823 -0.022 0.000 1.163 123 V HN 0.076 nan 8.190 nan 0.000 0.484 124 A N 0.008 122.820 122.820 -0.013 0.000 2.354 124 A HA 0.943 5.259 4.320 -0.007 0.000 0.321 124 A C 1.176 178.777 177.584 0.028 0.000 1.125 124 A CA -0.001 52.021 52.037 -0.026 0.000 0.799 124 A CB 1.860 20.811 19.000 -0.082 0.000 1.293 124 A HN 0.645 nan 8.150 nan 0.000 0.452 125 A N 0.319 123.149 122.820 0.017 0.000 1.970 125 A HA 0.311 4.627 4.320 -0.007 0.000 0.216 125 A C 0.958 178.582 177.584 0.066 0.000 1.170 125 A CA 2.044 54.101 52.037 0.034 0.000 0.645 125 A CB -0.333 18.674 19.000 0.011 0.000 0.816 125 A HN 0.978 nan 8.150 nan 0.000 0.447 126 E N -3.113 117.125 120.200 0.064 0.000 2.909 126 E HA 0.437 4.782 4.350 -0.007 0.000 0.119 126 E C 0.257 176.987 176.600 0.216 0.000 1.056 126 E CA 0.006 56.465 56.400 0.097 0.000 0.788 126 E CB -0.180 29.477 29.700 -0.073 0.000 2.111 126 E HN 0.325 nan 8.360 nan 0.000 0.447 127 Y N -1.956 118.465 120.300 0.201 0.000 2.471 127 Y HA 0.568 5.114 4.550 -0.007 0.000 0.249 127 Y C 1.269 177.360 175.900 0.318 0.000 1.116 127 Y CA -0.167 58.125 58.100 0.320 0.000 1.240 127 Y CB 0.323 38.880 38.460 0.163 0.000 1.251 127 Y HN 0.199 nan 8.280 nan 0.000 0.527 128 S N 1.086 116.704 115.700 -0.138 0.000 2.507 128 S HA -0.052 4.413 4.470 -0.007 0.000 0.235 128 S C 2.153 176.792 174.600 0.063 0.000 0.988 128 S CA 0.902 59.091 58.200 -0.018 0.000 0.944 128 S CB -0.293 62.827 63.200 -0.133 0.000 0.762 128 S HN 0.675 nan 8.310 nan 0.000 0.526 129 A N 1.520 124.359 122.820 0.032 0.000 2.076 129 A HA 0.070 4.385 4.320 -0.007 0.000 0.220 129 A C 2.266 179.893 177.584 0.072 0.000 1.160 129 A CA 1.499 53.492 52.037 -0.074 0.000 0.653 129 A CB -0.805 17.957 19.000 -0.396 0.000 0.801 129 A HN 0.524 nan 8.150 nan 0.000 0.455 130 A N 0.632 123.659 122.820 0.345 0.000 1.841 130 A HA -0.030 4.286 4.320 -0.007 0.000 0.214 130 A C 0.457 178.147 177.584 0.178 0.000 1.195 130 A CA 1.604 53.865 52.037 0.372 0.000 0.611 130 A CB -1.461 17.794 19.000 0.425 0.000 0.835 130 A HN 0.491 nan 8.150 nan 0.000 0.443 131 P HA -0.100 nan 4.420 nan 0.000 0.217 131 P C 1.553 178.799 177.300 -0.089 0.000 1.150 131 P CA 0.973 64.073 63.100 0.000 0.000 0.832 131 P CB -0.169 31.525 31.700 -0.011 0.000 0.787 132 L N -0.940 120.242 121.223 -0.068 0.000 2.072 132 L HA -0.075 4.261 4.340 -0.007 0.000 0.205 132 L C 2.711 179.558 176.870 -0.038 0.000 1.079 132 L CA 1.029 55.811 54.840 -0.095 0.000 0.752 132 L CB -0.954 41.067 42.059 -0.063 0.000 0.906 132 L HN -0.188 nan 8.230 nan 0.000 0.436 133 V N -0.697 119.211 119.914 -0.011 0.000 2.453 133 V HA -0.218 3.898 4.120 -0.007 0.000 0.247 133 V C 2.534 178.656 176.094 0.046 0.000 1.048 133 V CA 2.094 64.394 62.300 0.001 0.000 1.049 133 V CB -0.494 31.321 31.823 -0.014 0.000 0.672 133 V HN 0.452 nan 8.190 nan 0.000 0.457 134 T N 0.527 115.130 114.554 0.082 0.000 2.708 134 T HA -0.157 4.189 4.350 -0.007 0.000 0.266 134 T C 2.102 176.925 174.700 0.205 0.000 1.037 134 T CA 1.649 63.852 62.100 0.171 0.000 1.146 134 T CB -0.428 68.525 68.868 0.143 0.000 0.865 134 T HN 0.555 nan 8.240 nan 0.000 0.435 135 A N 0.892 123.750 122.820 0.065 0.000 1.865 135 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 135 A C 2.542 180.176 177.584 0.084 0.000 1.191 135 A CA 2.438 54.500 52.037 0.041 0.000 0.623 135 A CB -1.370 17.573 19.000 -0.093 0.000 0.826 135 A HN 0.473 nan 8.150 nan 0.000 0.444 136 T N -0.910 113.669 114.554 0.042 0.000 2.904 136 T HA 0.091 4.436 4.350 -0.007 0.000 0.267 136 T C 1.948 176.665 174.700 0.028 0.000 1.059 136 T CA 1.704 63.823 62.100 0.032 0.000 1.137 136 T CB -0.445 68.428 68.868 0.009 0.000 0.879 136 T HN 0.536 nan 8.240 nan 0.000 0.467 137 A N 0.049 122.884 122.820 0.024 0.000 1.933 137 A HA 0.077 4.392 4.320 -0.007 0.000 0.218 137 A C 1.946 179.446 177.584 -0.140 0.000 1.175 137 A CA 1.301 53.297 52.037 -0.068 0.000 0.628 137 A CB -0.960 17.983 19.000 -0.095 0.000 0.814 137 A HN 0.585 nan 8.150 nan 0.000 0.444 138 F N -0.488 119.457 119.950 -0.007 0.000 2.206 138 F HA -0.094 4.428 4.527 -0.007 0.000 0.298 138 F C 2.409 178.217 175.800 0.014 0.000 1.090 138 F CA 1.286 59.288 58.000 0.004 0.000 1.323 138 F CB -0.331 38.672 39.000 0.005 0.000 1.028 138 F HN 0.020 nan 8.300 nan 0.000 0.492 139 V N -0.147 119.865 119.914 0.163 0.000 2.261 139 V HA -0.334 3.782 4.120 -0.007 0.000 0.246 139 V C 2.237 178.365 176.094 0.057 0.000 1.047 139 V CA 2.026 64.387 62.300 0.102 0.000 1.015 139 V CB -0.756 31.108 31.823 0.069 0.000 0.642 139 V HN 0.343 nan 8.190 nan 0.000 0.446 140 Q N -0.486 119.324 119.800 0.017 0.000 2.124 140 Q HA -0.169 4.167 4.340 -0.007 0.000 0.202 140 Q C 2.356 178.334 176.000 -0.036 0.000 0.977 140 Q CA 1.699 57.494 55.803 -0.014 0.000 0.850 140 Q CB -0.362 28.355 28.738 -0.036 0.000 0.901 140 Q HN 0.696 nan 8.270 nan 0.000 0.429 141 A N 0.681 123.458 122.820 -0.072 0.000 1.929 141 A HA -0.124 4.192 4.320 -0.007 0.000 0.216 141 A C 1.997 179.554 177.584 -0.045 0.000 1.176 141 A CA 0.843 52.814 52.037 -0.110 0.000 0.628 141 A CB -0.457 18.401 19.000 -0.236 0.000 0.816 141 A HN 0.271 nan 8.150 nan 0.000 0.444 142 I N -0.301 120.303 120.570 0.057 0.000 2.179 142 I HA -0.272 3.894 4.170 -0.007 0.000 0.242 142 I C 2.303 178.529 176.117 0.182 0.000 1.088 142 I CA 1.411 62.821 61.300 0.183 0.000 1.357 142 I CB -0.364 37.790 38.000 0.257 0.000 1.051 142 I HN 0.282 nan 8.210 nan 0.000 0.409 143 I N 0.969 121.606 120.570 0.111 0.000 2.163 143 I HA -0.323 3.843 4.170 -0.007 0.000 0.243 143 I C 2.141 178.286 176.117 0.046 0.000 1.085 143 I CA 1.459 62.815 61.300 0.094 0.000 1.347 143 I CB -0.488 37.540 38.000 0.046 0.000 1.044 143 I HN 0.322 nan 8.210 nan 0.000 0.408 144 N N 0.304 118.995 118.700 -0.014 0.000 2.270 144 N HA -0.188 4.548 4.740 -0.007 0.000 0.181 144 N C 1.748 177.182 175.510 -0.128 0.000 1.016 144 N CA 0.916 53.931 53.050 -0.059 0.000 0.870 144 N CB -0.284 38.159 38.487 -0.073 0.000 0.979 144 N HN 0.335 nan 8.380 nan 0.000 0.431 145 E N 0.180 120.243 120.200 -0.229 0.000 2.051 145 E HA -0.066 4.280 4.350 -0.007 0.000 0.192 145 E C 0.586 176.831 176.600 -0.592 0.000 0.991 145 E CA 1.300 57.382 56.400 -0.529 0.000 0.799 145 E CB -0.151 29.030 29.700 -0.864 0.000 0.748 145 E HN 0.347 nan 8.360 nan 0.000 0.449 146 F N 0.019 119.971 119.950 0.004 0.000 2.695 146 F HA 0.247 4.770 4.527 -0.007 0.000 0.303 146 F C 0.331 176.135 175.800 0.008 0.000 1.091 146 F CA 0.135 58.140 58.000 0.008 0.000 1.300 146 F CB 0.149 39.157 39.000 0.014 0.000 1.071 146 F HN -0.121 nan 8.300 nan 0.000 0.578 147 D N 1.393 121.850 120.400 0.095 0.000 2.686 147 D HA -0.181 4.455 4.640 -0.007 0.000 0.235 147 D C -0.291 176.068 176.300 0.098 0.000 1.160 147 D CA 0.170 54.212 54.000 0.070 0.000 0.645 147 D CB -0.908 39.924 40.800 0.052 0.000 1.039 147 D HN -0.016 nan 8.370 nan 0.000 0.423 148 V N 0.965 120.952 119.914 0.122 0.000 2.673 148 V HA 0.143 4.258 4.120 -0.007 0.000 0.303 148 V C 1.413 177.539 176.094 0.055 0.000 1.046 148 V CA 0.354 62.714 62.300 0.099 0.000 1.126 148 V CB 1.198 33.084 31.823 0.105 0.000 0.934 148 V HN 0.520 nan 8.190 nan 0.000 0.487 149 S N 5.002 120.739 115.700 0.061 0.000 2.614 149 S HA 0.256 4.721 4.470 -0.007 0.000 0.265 149 S C 1.170 175.725 174.600 -0.075 0.000 1.303 149 S CA -0.154 58.063 58.200 0.029 0.000 1.000 149 S CB 0.751 64.045 63.200 0.155 0.000 0.935 149 S HN 0.773 nan 8.310 nan 0.000 0.551 150 M N 0.692 120.144 119.600 -0.246 0.000 2.143 150 M HA -0.171 4.305 4.480 -0.007 0.000 0.258 150 M C 0.969 177.033 176.300 -0.394 0.000 1.071 150 M CA 1.851 56.921 55.300 -0.383 0.000 1.088 150 M CB -0.424 31.821 32.600 -0.592 0.000 1.360 150 M HN 0.877 nan 8.290 nan 0.000 0.404 151 Y N -0.212 120.096 120.300 0.014 0.000 2.395 151 Y HA -0.103 4.443 4.550 -0.007 0.000 0.293 151 Y C 1.781 177.688 175.900 0.012 0.000 1.123 151 Y CA 0.859 58.966 58.100 0.011 0.000 1.227 151 Y CB -0.283 38.183 38.460 0.009 0.000 1.012 151 Y HN 0.317 nan 8.280 nan 0.000 0.552 152 D N -1.283 119.187 120.400 0.118 0.000 2.417 152 D HA 0.185 4.821 4.640 -0.007 0.000 0.207 152 D C 2.030 178.357 176.300 0.046 0.000 1.075 152 D CA 0.666 54.716 54.000 0.082 0.000 0.851 152 D CB -0.037 40.812 40.800 0.082 0.000 0.976 152 D HN 0.226 nan 8.370 nan 0.000 0.505 153 A N 1.739 124.573 122.820 0.023 0.000 2.015 153 A HA -0.216 4.100 4.320 -0.007 0.000 0.219 153 A C 1.857 179.456 177.584 0.024 0.000 1.163 153 A CA 1.601 53.651 52.037 0.021 0.000 0.646 153 A CB -0.906 18.094 19.000 -0.000 0.000 0.806 153 A HN 0.398 nan 8.150 nan 0.000 0.448 154 N N -0.787 117.925 118.700 0.020 0.000 2.348 154 N HA -0.184 4.551 4.740 -0.007 0.000 0.185 154 N C 1.374 176.903 175.510 0.031 0.000 1.019 154 N CA 1.773 54.837 53.050 0.024 0.000 0.880 154 N CB -0.360 38.140 38.487 0.022 0.000 0.965 154 N HN 0.299 nan 8.380 nan 0.000 0.437 155 M N 0.197 119.817 119.600 0.032 0.000 2.319 155 M HA 0.061 4.537 4.480 -0.007 0.000 0.265 155 M C 1.722 178.042 176.300 0.032 0.000 1.068 155 M CA 0.509 55.827 55.300 0.031 0.000 1.118 155 M CB -0.535 32.081 32.600 0.026 0.000 1.395 155 M HN 0.135 nan 8.290 nan 0.000 0.435 156 V N 0.398 120.335 119.914 0.038 0.000 2.358 156 V HA -0.246 3.869 4.120 -0.007 0.000 0.246 156 V C 2.480 178.604 176.094 0.050 0.000 1.047 156 V CA 1.710 64.039 62.300 0.048 0.000 1.035 156 V CB -0.838 31.024 31.823 0.064 0.000 0.658 156 V HN 0.332 nan 8.190 nan 0.000 0.452 157 K N 1.665 122.093 120.400 0.046 0.000 2.032 157 K HA -0.155 4.161 4.320 -0.007 0.000 0.209 157 K C 2.035 178.665 176.600 0.050 0.000 1.048 157 K CA 2.100 58.415 56.287 0.047 0.000 0.927 157 K CB -0.917 31.609 32.500 0.043 0.000 0.712 157 K HN 0.372 nan 8.250 nan 0.000 0.441 158 A N 0.346 123.194 122.820 0.046 0.000 1.933 158 A HA -0.013 4.303 4.320 -0.007 0.000 0.218 158 A C 2.364 179.975 177.584 0.045 0.000 1.175 158 A CA 2.074 54.140 52.037 0.049 0.000 0.628 158 A CB -0.984 18.040 19.000 0.041 0.000 0.814 158 A HN 0.457 nan 8.150 nan 0.000 0.444 159 A N -0.885 121.958 122.820 0.037 0.000 1.968 159 A HA 0.136 4.452 4.320 -0.007 0.000 0.217 159 A C 2.155 179.755 177.584 0.027 0.000 1.169 159 A CA 1.590 53.645 52.037 0.030 0.000 0.638 159 A CB -0.519 18.496 19.000 0.025 0.000 0.812 159 A HN 0.337 nan 8.150 nan 0.000 0.446 160 V N -1.361 118.570 119.914 0.030 0.000 2.379 160 V HA -0.034 4.081 4.120 -0.007 0.000 0.243 160 V C 2.045 178.136 176.094 -0.004 0.000 1.035 160 V CA 1.731 64.038 62.300 0.012 0.000 1.035 160 V CB -0.149 31.690 31.823 0.028 0.000 0.673 160 V HN 0.489 nan 8.190 nan 0.000 0.457 161 L N -0.731 120.499 121.223 0.012 0.000 2.766 161 L HA 0.598 4.933 4.340 -0.007 0.000 0.242 161 L C 0.925 177.861 176.870 0.109 0.000 1.136 161 L CA 1.166 56.005 54.840 -0.002 0.000 0.933 161 L CB 0.165 42.198 42.059 -0.045 0.000 1.241 161 L HN 0.435 nan 8.230 nan 0.000 0.522 162 G N 0.401 109.262 108.800 0.102 0.000 2.512 162 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.240 162 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.240 162 G C 0.675 175.654 174.900 0.132 0.000 1.246 162 G CA 0.200 45.371 45.100 0.119 0.000 0.919 162 G HN 0.221 nan 8.290 nan 0.000 0.577 163 R N -0.409 120.172 120.500 0.135 0.000 2.320 163 R HA 0.177 4.513 4.340 -0.007 0.000 0.211 163 R C 0.688 177.063 176.300 0.124 0.000 0.931 163 R CA -0.060 56.101 56.100 0.102 0.000 1.071 163 R CB -0.344 29.999 30.300 0.072 0.000 1.025 163 R HN 0.492 nan 8.270 nan 0.000 0.495 164 Y N 2.208 122.569 120.300 0.102 0.000 2.620 164 Y HA 0.065 4.611 4.550 -0.007 0.000 0.330 164 Y C -1.706 174.245 175.900 0.084 0.000 1.186 164 Y CA -1.561 56.612 58.100 0.121 0.000 1.467 164 Y CB 1.076 39.699 38.460 0.273 0.000 1.262 164 Y HN 0.045 nan 8.280 nan 0.000 0.550 165 P HA 0.021 nan 4.420 nan 0.000 0.280 165 P C 0.351 177.439 177.300 -0.353 0.000 1.431 165 P CA 0.148 62.642 63.100 -1.010 0.000 1.058 165 P CB 0.808 31.931 31.700 -0.961 0.000 1.521 166 Q N 2.267 121.963 119.800 -0.174 0.000 2.050 166 Q HA -0.071 4.265 4.340 -0.007 0.000 0.202 166 Q C 0.794 176.767 176.000 -0.045 0.000 0.980 166 Q CA 1.409 57.161 55.803 -0.085 0.000 0.840 166 Q CB -0.878 27.833 28.738 -0.044 0.000 0.898 166 Q HN 0.262 nan 8.270 nan 0.000 0.424 167 S N -1.073 114.625 115.700 -0.003 0.000 2.584 167 S HA 0.273 4.738 4.470 -0.007 0.000 0.273 167 S C 1.164 175.815 174.600 0.084 0.000 1.311 167 S CA -0.357 57.865 58.200 0.037 0.000 1.034 167 S CB 1.631 64.871 63.200 0.066 0.000 0.939 167 S HN 0.092 nan 8.310 nan 0.000 0.513 168 V N 1.513 121.465 119.914 0.064 0.000 2.358 168 V HA -0.079 4.037 4.120 -0.007 0.000 0.246 168 V C 1.414 177.560 176.094 0.087 0.000 1.047 168 V CA 1.600 63.956 62.300 0.095 0.000 1.035 168 V CB -0.982 30.852 31.823 0.019 0.000 0.658 168 V HN 0.847 nan 8.190 nan 0.000 0.452 169 E N -1.227 118.970 120.200 -0.005 0.000 2.359 169 E HA 0.205 4.551 4.350 -0.007 0.000 0.255 169 E C -1.042 175.540 176.600 -0.029 0.000 1.191 169 E CA -0.647 55.655 56.400 -0.164 0.000 0.952 169 E CB 0.315 29.951 29.700 -0.107 0.000 1.152 169 E HN 0.336 nan 8.360 nan 0.000 0.496 170 Y N 1.087 121.411 120.300 0.040 0.000 2.636 170 Y HA 0.170 4.716 4.550 -0.007 0.000 0.334 170 Y C 0.184 176.120 175.900 0.060 0.000 1.286 170 Y CA -0.262 57.869 58.100 0.052 0.000 1.688 170 Y CB -0.484 37.963 38.460 -0.020 0.000 1.662 170 Y HN 0.231 nan 8.280 nan 0.000 0.465 171 M N 2.203 121.913 119.600 0.182 0.000 2.143 171 M HA 0.427 4.903 4.480 -0.007 0.000 0.348 171 M C 1.040 177.400 176.300 0.101 0.000 1.375 171 M CA 0.832 56.196 55.300 0.108 0.000 1.124 171 M CB 0.151 32.799 32.600 0.080 0.000 1.669 171 M HN 0.849 nan 8.290 nan 0.000 0.469 172 G N 3.056 111.905 108.800 0.082 0.000 2.157 172 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.248 172 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.248 172 G C 0.138 175.081 174.900 0.071 0.000 0.979 172 G CA 0.084 45.224 45.100 0.067 0.000 0.650 172 G HN 1.148 nan 8.290 nan 0.000 0.529 173 A N -0.192 122.684 122.820 0.094 0.000 2.448 173 A HA 0.564 4.880 4.320 -0.007 0.000 0.239 173 A C 0.936 178.543 177.584 0.039 0.000 1.080 173 A CA 0.533 52.613 52.037 0.071 0.000 0.779 173 A CB 0.203 19.263 19.000 0.099 0.000 1.026 173 A HN 0.343 nan 8.150 nan 0.000 0.499 174 N N 0.292 118.998 118.700 0.011 0.000 2.389 174 N HA 0.245 4.981 4.740 -0.007 0.000 0.260 174 N C -0.566 174.921 175.510 -0.038 0.000 1.191 174 N CA 0.208 53.253 53.050 -0.008 0.000 0.885 174 N CB 0.127 38.607 38.487 -0.013 0.000 1.162 174 N HN 0.738 nan 8.380 nan 0.000 0.512 175 I N -2.851 117.701 120.570 -0.029 0.000 2.892 175 I HA 0.919 5.084 4.170 -0.007 0.000 0.306 175 I C -0.976 175.151 176.117 0.017 0.000 1.078 175 I CA -1.182 60.095 61.300 -0.038 0.000 1.032 175 I CB 2.347 40.303 38.000 -0.073 0.000 1.229 175 I HN -0.217 nan 8.210 nan 0.000 0.435 176 A N 2.397 125.240 122.820 0.039 0.000 2.515 176 A HA 0.898 5.214 4.320 -0.007 0.000 0.298 176 A C -0.539 177.110 177.584 0.107 0.000 1.059 176 A CA -0.344 51.725 52.037 0.054 0.000 0.698 176 A CB 1.781 20.783 19.000 0.004 0.000 1.289 176 A HN 0.958 nan 8.150 nan 0.000 0.404 177 T N -1.152 113.436 114.554 0.056 0.000 2.906 177 T HA 0.551 4.897 4.350 -0.007 0.000 0.295 177 T C 0.891 175.455 174.700 -0.228 0.000 1.075 177 T CA -0.646 61.491 62.100 0.061 0.000 1.005 177 T CB 1.293 70.251 68.868 0.150 0.000 1.136 177 T HN 0.433 nan 8.240 nan 0.000 0.498 178 M N 0.270 119.588 119.600 -0.469 0.000 2.254 178 M HA 0.181 4.657 4.480 -0.007 0.000 0.265 178 M C 0.481 176.673 176.300 -0.180 0.000 1.066 178 M CA 1.053 56.073 55.300 -0.467 0.000 1.123 178 M CB -0.300 31.901 32.600 -0.664 0.000 1.388 178 M HN 0.464 nan 8.290 nan 0.000 0.425 179 L N 0.321 121.449 121.223 -0.158 0.000 2.466 179 L HA 0.134 4.470 4.340 -0.007 0.000 0.257 179 L C 0.033 176.895 176.870 -0.013 0.000 1.189 179 L CA -0.272 54.475 54.840 -0.155 0.000 0.813 179 L CB 0.228 42.067 42.059 -0.366 0.000 1.118 179 L HN 0.024 nan 8.230 nan 0.000 0.471 180 D N -0.135 120.274 120.400 0.015 0.000 2.497 180 D HA 0.410 5.046 4.640 -0.007 0.000 0.243 180 D C -0.494 175.900 176.300 0.156 0.000 1.039 180 D CA -0.672 53.364 54.000 0.060 0.000 1.052 180 D CB 1.700 42.503 40.800 0.004 0.000 1.344 180 D HN 0.355 nan 8.370 nan 0.000 0.553 181 I N -1.074 119.519 120.570 0.039 0.000 2.892 181 I HA 0.212 4.378 4.170 -0.007 0.000 0.287 181 I C -1.530 174.629 176.117 0.069 0.000 1.205 181 I CA -1.066 60.232 61.300 -0.002 0.000 1.409 181 I CB 0.360 38.233 38.000 -0.212 0.000 1.367 181 I HN 0.184 nan 8.210 nan 0.000 0.597 182 P HA -0.114 nan 4.420 nan 0.000 0.223 182 P C 1.137 178.446 177.300 0.015 0.000 1.151 182 P CA 1.226 64.357 63.100 0.051 0.000 0.787 182 P CB 0.099 31.745 31.700 -0.090 0.000 0.788 183 Q N 0.072 119.858 119.800 -0.024 0.000 2.364 183 Q HA -0.052 4.284 4.340 -0.007 0.000 0.207 183 Q C 1.770 177.749 176.000 -0.035 0.000 0.970 183 Q CA 1.197 56.982 55.803 -0.029 0.000 0.888 183 Q CB -0.467 28.248 28.738 -0.037 0.000 0.951 183 Q HN 0.315 nan 8.270 nan 0.000 0.469 184 K N -0.486 119.895 120.400 -0.032 0.000 2.404 184 K HA 0.069 4.385 4.320 -0.007 0.000 0.194 184 K C -0.517 176.052 176.600 -0.052 0.000 1.023 184 K CA -0.239 56.017 56.287 -0.052 0.000 1.094 184 K CB 0.346 32.811 32.500 -0.058 0.000 0.841 184 K HN 0.052 nan 8.250 nan 0.000 0.523 185 L N 1.967 123.178 121.223 -0.019 0.000 2.499 185 L HA -0.054 4.282 4.340 -0.007 0.000 0.273 185 L C 1.522 178.302 176.870 -0.150 0.000 1.195 185 L CA 0.792 55.617 54.840 -0.026 0.000 0.882 185 L CB 0.473 42.559 42.059 0.045 0.000 1.133 185 L HN 0.077 nan 8.230 nan 0.000 0.483 186 E N 1.856 121.863 120.200 -0.322 0.000 2.208 186 E HA 0.056 4.402 4.350 -0.007 0.000 0.193 186 E C 0.669 176.956 176.600 -0.520 0.000 0.988 186 E CA 0.773 56.901 56.400 -0.455 0.000 0.828 186 E CB 0.412 29.722 29.700 -0.650 0.000 0.763 186 E HN 0.784 nan 8.360 nan 0.000 0.478 187 G N 0.760 109.186 108.800 -0.624 0.000 2.684 187 G HA2 0.439 4.395 3.960 -0.007 0.000 0.290 187 G HA3 0.439 4.395 3.960 -0.007 0.000 0.290 187 G C -3.025 171.891 174.900 0.027 0.000 1.425 187 G CA -1.202 43.745 45.100 -0.255 0.000 0.822 187 G HN -0.232 nan 8.290 nan 0.000 0.482 188 P HA 0.310 nan 4.420 nan 0.000 0.266 188 P C 0.963 178.383 177.300 0.200 0.000 1.195 188 P CA 1.707 64.880 63.100 0.121 0.000 0.768 188 P CB 1.071 32.818 31.700 0.078 0.000 0.838 189 G N 1.264 110.164 108.800 0.167 0.000 2.176 189 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.253 189 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.253 189 G C 0.498 175.445 174.900 0.079 0.000 0.979 189 G CA -0.219 44.950 45.100 0.116 0.000 0.641 189 G HN 0.476 nan 8.290 nan 0.000 0.530 190 Y N 0.565 120.865 120.300 -0.002 0.000 2.466 190 Y HA 0.485 5.031 4.550 -0.007 0.000 0.272 190 Y C 2.640 178.518 175.900 -0.035 0.000 1.169 190 Y CA 1.073 59.157 58.100 -0.025 0.000 1.285 190 Y CB 0.101 38.542 38.460 -0.031 0.000 1.078 190 Y HN 0.407 nan 8.280 nan 0.000 0.523 191 A N -0.196 122.673 122.820 0.082 0.000 1.933 191 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 191 A C 1.932 179.443 177.584 -0.120 0.000 1.175 191 A CA 1.298 53.332 52.037 -0.005 0.000 0.628 191 A CB -0.760 18.225 19.000 -0.026 0.000 0.814 191 A HN 0.471 nan 8.150 nan 0.000 0.444 192 L N -1.019 120.128 121.223 -0.127 0.000 2.610 192 L HA 0.002 4.338 4.340 -0.007 0.000 0.232 192 L C 2.318 179.109 176.870 -0.132 0.000 1.149 192 L CA 0.266 55.014 54.840 -0.152 0.000 0.872 192 L CB -0.218 41.762 42.059 -0.131 0.000 0.992 192 L HN 0.347 nan 8.230 nan 0.000 0.447 193 R N -0.756 119.677 120.500 -0.111 0.000 2.254 193 R HA 0.039 4.374 4.340 -0.007 0.000 0.195 193 R C 0.672 176.947 176.300 -0.042 0.000 0.957 193 R CA 0.057 56.102 56.100 -0.092 0.000 1.024 193 R CB -0.053 30.180 30.300 -0.113 0.000 0.952 193 R HN 0.103 nan 8.270 nan 0.000 0.484 194 N N 1.517 120.197 118.700 -0.034 0.000 3.298 194 N HA 0.185 4.921 4.740 -0.007 0.000 0.292 194 N C -1.263 174.205 175.510 -0.070 0.000 1.271 194 N CA 0.063 53.094 53.050 -0.032 0.000 1.184 194 N CB -0.032 38.449 38.487 -0.009 0.000 1.452 194 N HN 0.100 nan 8.380 nan 0.000 0.534 195 I N 1.544 122.062 120.570 -0.086 0.000 2.468 195 I HA 0.216 4.381 4.170 -0.007 0.000 0.284 195 I C 0.265 176.301 176.117 -0.135 0.000 1.038 195 I CA -0.650 60.591 61.300 -0.099 0.000 1.083 195 I CB 1.707 39.636 38.000 -0.120 0.000 1.223 195 I HN 0.089 nan 8.210 nan 0.000 0.443 196 M N 5.300 124.746 119.600 -0.256 0.000 2.261 196 M HA -0.008 4.468 4.480 -0.007 0.000 0.350 196 M C 0.911 177.063 176.300 -0.247 0.000 1.343 196 M CA 0.488 55.564 55.300 -0.374 0.000 1.003 196 M CB 1.110 33.196 32.600 -0.856 0.000 1.848 196 M HN 0.534 nan 8.290 nan 0.000 0.456 197 V N 4.514 124.343 119.914 -0.143 0.000 2.324 197 V HA -0.327 3.789 4.120 -0.007 0.000 0.250 197 V C 1.854 177.913 176.094 -0.059 0.000 1.060 197 V CA 2.171 64.426 62.300 -0.075 0.000 1.042 197 V CB -0.876 30.930 31.823 -0.027 0.000 0.650 197 V HN 0.847 nan 8.190 nan 0.000 0.450 198 N N -0.774 117.877 118.700 -0.082 0.000 2.205 198 N HA -0.159 4.576 4.740 -0.007 0.000 0.186 198 N C 1.685 177.229 175.510 0.057 0.000 1.015 198 N CA 1.194 54.237 53.050 -0.011 0.000 0.862 198 N CB -0.423 38.061 38.487 -0.005 0.000 0.986 198 N HN 0.569 nan 8.380 nan 0.000 0.429 199 H N -0.295 118.730 119.070 -0.075 0.000 2.389 199 H HA 0.081 4.632 4.556 -0.007 0.000 0.299 199 H C 2.108 177.365 175.328 -0.120 0.000 1.081 199 H CA 0.478 56.450 56.048 -0.127 0.000 1.345 199 H CB -0.426 29.212 29.762 -0.206 0.000 1.393 199 H HN -0.019 nan 8.280 nan 0.000 0.520 200 V N 0.079 120.008 119.914 0.024 0.000 2.358 200 V HA -0.166 3.950 4.120 -0.007 0.000 0.246 200 V C 2.574 178.679 176.094 0.018 0.000 1.047 200 V CA 1.193 63.487 62.300 -0.009 0.000 1.035 200 V CB -0.526 31.279 31.823 -0.030 0.000 0.658 200 V HN 0.201 nan 8.190 nan 0.000 0.452 201 V N 0.325 120.254 119.914 0.024 0.000 2.427 201 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 201 V C 2.673 178.795 176.094 0.046 0.000 1.051 201 V CA 1.867 64.187 62.300 0.034 0.000 1.048 201 V CB -1.041 30.802 31.823 0.033 0.000 0.666 201 V HN 0.550 nan 8.190 nan 0.000 0.456 202 A N 0.127 122.979 122.820 0.054 0.000 1.902 202 A HA -0.090 4.226 4.320 -0.007 0.000 0.217 202 A C 2.410 180.036 177.584 0.069 0.000 1.181 202 A CA 1.959 54.031 52.037 0.059 0.000 0.623 202 A CB -0.745 18.292 19.000 0.062 0.000 0.818 202 A HN 0.560 nan 8.150 nan 0.000 0.443 203 A N -0.422 122.440 122.820 0.070 0.000 2.015 203 A HA -0.034 4.282 4.320 -0.007 0.000 0.219 203 A C 2.129 179.788 177.584 0.125 0.000 1.163 203 A CA 2.131 54.242 52.037 0.122 0.000 0.646 203 A CB -0.998 18.074 19.000 0.120 0.000 0.806 203 A HN 0.768 nan 8.150 nan 0.000 0.448 204 T N -3.177 111.431 114.554 0.091 0.000 3.122 204 T HA 0.451 4.797 4.350 -0.007 0.000 0.250 204 T C 0.534 175.276 174.700 0.069 0.000 1.067 204 T CA 0.226 62.377 62.100 0.086 0.000 0.966 204 T CB -0.537 68.372 68.868 0.069 0.000 1.002 204 T HN 0.569 nan 8.240 nan 0.000 0.542 205 L N 0.641 121.904 121.223 0.066 0.000 3.843 205 L HA -0.272 4.064 4.340 -0.007 0.000 0.411 205 L C 0.600 177.497 176.870 0.045 0.000 1.205 205 L CA 0.600 55.472 54.840 0.054 0.000 0.945 205 L CB -1.970 40.121 42.059 0.054 0.000 1.929 205 L HN 0.496 nan 8.230 nan 0.000 0.934 206 K N -1.668 118.758 120.400 0.043 0.000 3.130 206 K HA -0.230 4.086 4.320 -0.007 0.000 0.282 206 K C 0.528 177.148 176.600 0.034 0.000 1.145 206 K CA 1.139 57.448 56.287 0.036 0.000 0.831 206 K CB -1.211 31.308 32.500 0.032 0.000 1.226 206 K HN 0.590 nan 8.250 nan 0.000 0.478 207 N N 1.733 120.457 118.700 0.039 0.000 2.416 207 N HA 0.020 4.756 4.740 -0.007 0.000 0.265 207 N C 0.679 176.210 175.510 0.035 0.000 1.195 207 N CA 0.784 53.857 53.050 0.039 0.000 0.943 207 N CB 0.915 39.428 38.487 0.045 0.000 1.115 207 N HN 0.074 nan 8.380 nan 0.000 0.481 208 T N 4.453 119.024 114.554 0.029 0.000 2.652 208 T HA -0.140 4.206 4.350 -0.007 0.000 0.267 208 T C 1.930 176.645 174.700 0.025 0.000 1.039 208 T CA 1.187 63.301 62.100 0.022 0.000 1.153 208 T CB -0.039 68.836 68.868 0.013 0.000 0.863 208 T HN 0.483 nan 8.240 nan 0.000 0.428 209 L N 0.652 121.897 121.223 0.036 0.000 2.093 209 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 209 L C 3.034 179.925 176.870 0.035 0.000 1.085 209 L CA 0.932 55.796 54.840 0.040 0.000 0.755 209 L CB -0.425 41.675 42.059 0.068 0.000 0.904 209 L HN 0.202 nan 8.230 nan 0.000 0.435 210 Q N -0.348 119.476 119.800 0.040 0.000 2.079 210 Q HA -0.119 4.217 4.340 -0.007 0.000 0.200 210 Q C 2.432 178.455 176.000 0.039 0.000 0.974 210 Q CA 1.601 57.431 55.803 0.045 0.000 0.840 210 Q CB -0.352 28.420 28.738 0.057 0.000 0.898 210 Q HN 0.521 nan 8.270 nan 0.000 0.430 211 A N 1.287 124.127 122.820 0.032 0.000 1.902 211 A HA -0.062 4.254 4.320 -0.007 0.000 0.217 211 A C 2.366 179.954 177.584 0.006 0.000 1.181 211 A CA 1.835 53.885 52.037 0.021 0.000 0.623 211 A CB -0.675 18.337 19.000 0.021 0.000 0.818 211 A HN 0.354 nan 8.150 nan 0.000 0.443 212 A N -0.059 122.763 122.820 0.004 0.000 1.908 212 A HA 0.116 4.432 4.320 -0.007 0.000 0.218 212 A C 2.514 180.090 177.584 -0.013 0.000 1.181 212 A CA 2.258 54.289 52.037 -0.010 0.000 0.627 212 A CB -1.040 17.954 19.000 -0.010 0.000 0.818 212 A HN 1.061 nan 8.150 nan 0.000 0.445 213 A N -0.655 122.165 122.820 0.000 0.000 1.898 213 A HA -0.005 4.310 4.320 -0.007 0.000 0.216 213 A C 2.139 179.723 177.584 -0.001 0.000 1.181 213 A CA 1.710 53.747 52.037 0.000 0.000 0.620 213 A CB -0.626 18.384 19.000 0.016 0.000 0.819 213 A HN 0.698 nan 8.150 nan 0.000 0.442 214 L N -0.181 121.048 121.223 0.010 0.000 2.046 214 L HA -0.100 4.235 4.340 -0.007 0.000 0.208 214 L C 2.595 179.447 176.870 -0.030 0.000 1.077 214 L CA 2.598 57.440 54.840 0.004 0.000 0.747 214 L CB -0.781 41.289 42.059 0.018 0.000 0.896 214 L HN 0.349 nan 8.230 nan 0.000 0.432 215 S N -1.684 113.995 115.700 -0.036 0.000 2.368 215 S HA -0.193 4.273 4.470 -0.007 0.000 0.225 215 S C 1.895 176.452 174.600 -0.072 0.000 1.030 215 S CA 1.880 60.045 58.200 -0.058 0.000 0.999 215 S CB -0.455 62.713 63.200 -0.054 0.000 0.844 215 S HN 0.662 nan 8.310 nan 0.000 0.459 216 T N 2.199 116.713 114.554 -0.066 0.000 2.821 216 T HA 0.069 4.415 4.350 -0.007 0.000 0.267 216 T C 1.702 176.359 174.700 -0.071 0.000 1.046 216 T CA 1.348 63.396 62.100 -0.086 0.000 1.139 216 T CB -0.336 68.485 68.868 -0.078 0.000 0.871 216 T HN 0.389 nan 8.240 nan 0.000 0.454 217 I N 0.699 121.241 120.570 -0.047 0.000 2.226 217 I HA -0.145 4.021 4.170 -0.007 0.000 0.245 217 I C 2.180 178.267 176.117 -0.050 0.000 1.100 217 I CA 1.237 62.516 61.300 -0.037 0.000 1.374 217 I CB -0.333 37.657 38.000 -0.018 0.000 1.057 217 I HN 0.199 nan 8.210 nan 0.000 0.413 218 L N -0.165 121.019 121.223 -0.066 0.000 2.056 218 L HA -0.155 4.180 4.340 -0.007 0.000 0.207 218 L C 2.653 179.466 176.870 -0.095 0.000 1.078 218 L CA 1.092 55.880 54.840 -0.086 0.000 0.749 218 L CB -0.599 41.398 42.059 -0.104 0.000 0.901 218 L HN 0.208 nan 8.230 nan 0.000 0.433 219 E N 0.011 120.148 120.200 -0.105 0.000 2.051 219 E HA -0.207 4.139 4.350 -0.007 0.000 0.192 219 E C 2.248 178.777 176.600 -0.118 0.000 0.991 219 E CA 1.091 57.412 56.400 -0.131 0.000 0.799 219 E CB -0.144 29.468 29.700 -0.147 0.000 0.748 219 E HN 0.470 nan 8.360 nan 0.000 0.449 220 Q N -0.058 119.694 119.800 -0.080 0.000 2.230 220 Q HA -0.025 4.310 4.340 -0.007 0.000 0.202 220 Q C 2.153 178.225 176.000 0.120 0.000 0.963 220 Q CA 0.911 56.713 55.803 -0.003 0.000 0.866 220 Q CB -0.424 28.329 28.738 0.025 0.000 0.931 220 Q HN 0.250 nan 8.270 nan 0.000 0.452 221 T N 1.367 115.959 114.554 0.063 0.000 2.788 221 T HA -0.108 4.238 4.350 -0.007 0.000 0.268 221 T C 1.858 176.600 174.700 0.070 0.000 1.044 221 T CA 1.327 63.474 62.100 0.079 0.000 1.139 221 T CB -0.148 68.708 68.868 -0.020 0.000 0.867 221 T HN 0.397 nan 8.240 nan 0.000 0.454 222 A N 1.848 124.644 122.820 -0.040 0.000 1.933 222 A HA -0.059 4.256 4.320 -0.007 0.000 0.218 222 A C 2.247 179.748 177.584 -0.138 0.000 1.175 222 A CA 1.248 53.219 52.037 -0.109 0.000 0.628 222 A CB -0.529 18.349 19.000 -0.204 0.000 0.814 222 A HN 0.314 nan 8.150 nan 0.000 0.444 223 M N -1.352 118.146 119.600 -0.171 0.000 2.279 223 M HA -0.059 4.417 4.480 -0.007 0.000 0.264 223 M C 1.820 177.896 176.300 -0.373 0.000 1.062 223 M CA 1.048 56.142 55.300 -0.342 0.000 1.099 223 M CB -1.540 30.707 32.600 -0.589 0.000 1.394 223 M HN 0.450 nan 8.290 nan 0.000 0.426 224 F N 0.864 120.709 119.950 -0.174 0.000 2.113 224 F HA -0.174 4.349 4.527 -0.007 0.000 0.297 224 F C 2.600 178.359 175.800 -0.069 0.000 1.103 224 F CA 1.688 59.631 58.000 -0.095 0.000 1.248 224 F CB -0.736 38.233 39.000 -0.051 0.000 0.999 224 F HN 0.262 nan 8.300 nan 0.000 0.475 225 E N -0.015 120.243 120.200 0.097 0.000 2.153 225 E HA -0.214 4.131 4.350 -0.007 0.000 0.194 225 E C 2.003 178.609 176.600 0.012 0.000 0.988 225 E CA 1.054 57.484 56.400 0.051 0.000 0.811 225 E CB -0.149 29.570 29.700 0.031 0.000 0.746 225 E HN 0.378 nan 8.360 nan 0.000 0.466 226 M N -1.226 118.344 119.600 -0.050 0.000 2.595 226 M HA 0.097 4.573 4.480 -0.007 0.000 0.248 226 M C 1.321 177.598 176.300 -0.039 0.000 1.119 226 M CA 0.816 56.087 55.300 -0.047 0.000 1.079 226 M CB 0.809 33.327 32.600 -0.137 0.000 1.472 226 M HN 0.351 nan 8.290 nan 0.000 0.501 227 G N 0.219 108.984 108.800 -0.059 0.000 2.179 227 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.260 227 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.260 227 G C 0.477 175.320 174.900 -0.095 0.000 0.977 227 G CA 0.532 45.603 45.100 -0.049 0.000 0.641 227 G HN 0.397 nan 8.290 nan 0.000 0.533 228 D N 0.468 120.758 120.400 -0.183 0.000 2.219 228 D HA 0.225 4.861 4.640 -0.007 0.000 0.205 228 D C 2.224 178.362 176.300 -0.270 0.000 0.970 228 D CA 1.344 55.233 54.000 -0.186 0.000 0.851 228 D CB -0.236 40.407 40.800 -0.261 0.000 0.943 228 D HN 0.791 nan 8.370 nan 0.000 0.488 229 A N 0.590 123.072 122.820 -0.563 0.000 2.929 229 A HA 0.369 4.684 4.320 -0.007 0.000 0.279 229 A C 0.055 177.424 177.584 -0.358 0.000 1.418 229 A CA -0.243 51.399 52.037 -0.659 0.000 1.035 229 A CB -0.010 18.011 19.000 -1.632 0.000 1.047 229 A HN -0.056 nan 8.150 nan 0.000 0.609 230 V N -0.648 119.210 119.914 -0.093 0.000 2.628 230 V HA 0.738 4.853 4.120 -0.007 0.000 0.306 230 V C 1.158 177.304 176.094 0.087 0.000 1.045 230 V CA 0.368 62.683 62.300 0.025 0.000 0.905 230 V CB 0.931 32.772 31.823 0.030 0.000 0.997 230 V HN 1.161 nan 8.190 nan 0.000 0.436 231 G N 4.017 112.882 108.800 0.110 0.000 2.561 231 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.289 231 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.289 231 G C 1.146 176.090 174.900 0.073 0.000 1.169 231 G CA 0.456 45.609 45.100 0.089 0.000 0.980 231 G HN 1.635 nan 8.290 nan 0.000 0.550 232 A N -1.137 121.663 122.820 -0.034 0.000 2.070 232 A HA 0.377 4.693 4.320 -0.007 0.000 0.220 232 A C 1.910 179.324 177.584 -0.283 0.000 1.159 232 A CA 2.405 54.322 52.037 -0.199 0.000 0.656 232 A CB -0.335 18.426 19.000 -0.398 0.000 0.800 232 A HN 0.874 nan 8.150 nan 0.000 0.453 233 F N -0.986 119.030 119.950 0.110 0.000 2.653 233 F HA 0.225 4.747 4.527 -0.008 0.000 0.304 233 F C 1.735 177.621 175.800 0.143 0.000 1.092 233 F CA 0.010 58.087 58.000 0.128 0.000 1.279 233 F CB 0.074 39.187 39.000 0.189 0.000 1.044 233 F HN 0.341 nan 8.300 nan 0.000 0.564 234 E N 1.177 121.502 120.200 0.208 0.000 2.077 234 E HA -0.243 4.103 4.350 -0.007 0.000 0.193 234 E C 2.456 179.107 176.600 0.085 0.000 0.989 234 E CA 1.223 57.729 56.400 0.177 0.000 0.800 234 E CB 0.041 29.936 29.700 0.326 0.000 0.746 234 E HN 0.346 nan 8.360 nan 0.000 0.452 235 R N 0.099 120.461 120.500 -0.230 0.000 2.096 235 R HA -0.138 4.198 4.340 -0.007 0.000 0.235 235 R C 2.452 178.669 176.300 -0.138 0.000 1.127 235 R CA 1.571 57.349 56.100 -0.535 0.000 0.968 235 R CB -0.204 29.484 30.300 -1.021 0.000 0.861 235 R HN 0.291 nan 8.270 nan 0.000 0.440 236 M N -0.229 119.368 119.600 -0.005 0.000 2.117 236 M HA -0.200 4.275 4.480 -0.007 0.000 0.262 236 M C 1.784 178.107 176.300 0.037 0.000 1.065 236 M CA 1.622 56.942 55.300 0.033 0.000 1.114 236 M CB -0.151 32.499 32.600 0.083 0.000 1.361 236 M HN 0.315 nan 8.290 nan 0.000 0.408 237 H N 0.065 119.210 119.070 0.125 0.000 2.326 237 H HA -0.106 4.446 4.556 -0.007 0.000 0.301 237 H C 2.163 177.549 175.328 0.097 0.000 1.081 237 H CA 1.782 57.874 56.048 0.073 0.000 1.334 237 H CB -0.467 29.257 29.762 -0.065 0.000 1.385 237 H HN 0.410 nan 8.280 nan 0.000 0.504 238 L N 0.412 121.780 121.223 0.242 0.000 2.046 238 L HA -0.183 4.152 4.340 -0.007 0.000 0.208 238 L C 2.682 179.648 176.870 0.160 0.000 1.077 238 L CA 0.750 55.721 54.840 0.218 0.000 0.747 238 L CB -0.403 41.789 42.059 0.222 0.000 0.896 238 L HN 0.162 nan 8.230 nan 0.000 0.432 239 L N -0.688 120.627 121.223 0.154 0.000 2.093 239 L HA -0.118 4.218 4.340 -0.007 0.000 0.208 239 L C 2.659 179.699 176.870 0.283 0.000 1.085 239 L CA 1.211 56.200 54.840 0.248 0.000 0.755 239 L CB -1.048 41.134 42.059 0.205 0.000 0.904 239 L HN 0.306 nan 8.230 nan 0.000 0.435 240 G N 0.315 109.245 108.800 0.216 0.000 2.421 240 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.216 240 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.216 240 G C 1.552 176.466 174.900 0.024 0.000 1.171 240 G CA 0.833 46.040 45.100 0.178 0.000 0.775 240 G HN 0.224 nan 8.290 nan 0.000 0.543 241 L N 1.553 122.773 121.223 -0.006 0.000 1.990 241 L HA -0.030 4.306 4.340 -0.007 0.000 0.213 241 L C 3.014 179.882 176.870 -0.003 0.000 1.072 241 L CA 2.594 57.426 54.840 -0.013 0.000 0.755 241 L CB -0.889 41.191 42.059 0.035 0.000 0.889 241 L HN 0.249 nan 8.230 nan 0.000 0.432 242 A N -1.861 120.969 122.820 0.017 0.000 1.873 242 A HA -0.193 4.123 4.320 -0.007 0.000 0.215 242 A C 2.114 179.591 177.584 -0.179 0.000 1.186 242 A CA 1.853 53.834 52.037 -0.094 0.000 0.616 242 A CB -1.017 17.904 19.000 -0.132 0.000 0.823 242 A HN 0.573 nan 8.150 nan 0.000 0.442 243 Y N -0.986 119.322 120.300 0.012 0.000 2.365 243 Y HA 0.006 4.552 4.550 -0.006 0.000 0.293 243 Y C 2.595 178.473 175.900 -0.037 0.000 1.119 243 Y CA 1.490 59.577 58.100 -0.020 0.000 1.203 243 Y CB -0.002 38.446 38.460 -0.021 0.000 1.026 243 Y HN 0.429 nan 8.280 nan 0.000 0.549 244 Q N -0.998 118.862 119.800 0.100 0.000 2.297 244 Q HA 0.045 4.381 4.340 -0.007 0.000 0.203 244 Q C 1.980 177.974 176.000 -0.010 0.000 0.931 244 Q CA 1.032 56.855 55.803 0.032 0.000 0.885 244 Q CB 0.058 28.818 28.738 0.037 0.000 0.991 244 Q HN 0.477 nan 8.270 nan 0.000 0.498 245 G N -0.504 108.282 108.800 -0.023 0.000 2.781 245 G HA2 0.114 4.070 3.960 -0.007 0.000 0.208 245 G HA3 0.114 4.070 3.960 -0.007 0.000 0.208 245 G C 0.969 175.854 174.900 -0.025 0.000 1.099 245 G CA -0.150 44.931 45.100 -0.032 0.000 0.776 245 G HN 0.184 nan 8.290 nan 0.000 0.532 246 M N 0.591 120.169 119.600 -0.037 0.000 2.496 246 M HA 0.276 4.752 4.480 -0.007 0.000 0.330 246 M C 0.574 176.847 176.300 -0.045 0.000 1.133 246 M CA -0.346 54.932 55.300 -0.037 0.000 0.964 246 M CB 0.434 33.008 32.600 -0.044 0.000 1.401 246 M HN 0.112 nan 8.290 nan 0.000 0.520 247 N N 2.400 121.073 118.700 -0.046 0.000 2.727 247 N HA -0.152 4.584 4.740 -0.007 0.000 0.249 247 N C -0.362 175.092 175.510 -0.094 0.000 1.048 247 N CA 0.720 53.743 53.050 -0.045 0.000 0.714 247 N CB -0.529 37.959 38.487 0.003 0.000 0.959 247 N HN 0.582 nan 8.380 nan 0.000 0.544 248 A N 0.617 123.309 122.820 -0.214 0.000 2.498 248 A HA 0.315 4.631 4.320 -0.007 0.000 0.239 248 A C 1.064 178.507 177.584 -0.234 0.000 1.068 248 A CA 0.695 52.532 52.037 -0.334 0.000 0.766 248 A CB 0.162 18.664 19.000 -0.830 0.000 1.003 248 A HN 0.570 nan 8.150 nan 0.000 0.497 249 D N 0.084 120.463 120.400 -0.035 0.000 3.070 249 D HA -0.217 4.418 4.640 -0.007 0.000 0.220 249 D C 0.523 176.660 176.300 -0.271 0.000 1.176 249 D CA 1.854 55.874 54.000 0.034 0.000 0.924 249 D CB -1.347 39.535 40.800 0.137 0.000 1.124 249 D HN 0.871 nan 8.370 nan 0.000 0.411 250 N N -1.743 116.636 118.700 -0.535 0.000 2.708 250 N HA -0.248 4.487 4.740 -0.007 0.000 0.251 250 N C 0.887 176.257 175.510 -0.232 0.000 1.123 250 N CA 1.025 53.678 53.050 -0.661 0.000 0.739 250 N CB -1.069 36.679 38.487 -1.232 0.000 1.113 250 N HN 0.428 nan 8.380 nan 0.000 0.561 251 L N -0.537 120.609 121.223 -0.129 0.000 2.027 251 L HA 0.055 4.391 4.340 -0.007 0.000 0.206 251 L C 1.956 178.800 176.870 -0.043 0.000 1.074 251 L CA 1.663 56.454 54.840 -0.081 0.000 0.745 251 L CB -0.644 41.352 42.059 -0.105 0.000 0.898 251 L HN 0.127 nan 8.230 nan 0.000 0.433 252 V N -0.494 119.407 119.914 -0.022 0.000 2.295 252 V HA -0.315 3.800 4.120 -0.007 0.000 0.246 252 V C 2.347 178.450 176.094 0.015 0.000 1.049 252 V CA 2.181 64.473 62.300 -0.013 0.000 1.024 252 V CB -0.832 30.989 31.823 -0.004 0.000 0.648 252 V HN 0.527 nan 8.190 nan 0.000 0.447 253 F N 1.415 121.300 119.950 -0.108 0.000 2.095 253 F HA -0.221 4.301 4.527 -0.007 0.000 0.298 253 F C 2.224 177.970 175.800 -0.089 0.000 1.104 253 F CA 2.186 60.128 58.000 -0.098 0.000 1.232 253 F CB -0.325 38.599 39.000 -0.127 0.000 0.987 253 F HN 0.217 nan 8.300 nan 0.000 0.475 254 D N 0.256 120.753 120.400 0.161 0.000 2.178 254 D HA -0.125 4.511 4.640 -0.007 0.000 0.202 254 D C 2.394 178.683 176.300 -0.018 0.000 0.974 254 D CA 1.149 55.193 54.000 0.073 0.000 0.841 254 D CB -0.330 40.498 40.800 0.046 0.000 0.953 254 D HN 0.339 nan 8.370 nan 0.000 0.478 255 L N 0.015 121.219 121.223 -0.033 0.000 2.109 255 L HA -0.092 4.244 4.340 -0.007 0.000 0.207 255 L C 2.432 179.263 176.870 -0.066 0.000 1.086 255 L CA 0.400 55.219 54.840 -0.035 0.000 0.760 255 L CB -0.177 41.867 42.059 -0.025 0.000 0.910 255 L HN -0.073 nan 8.230 nan 0.000 0.437 256 V N 0.095 119.938 119.914 -0.118 0.000 2.358 256 V HA -0.295 3.821 4.120 -0.007 0.000 0.246 256 V C 2.551 178.535 176.094 -0.184 0.000 1.047 256 V CA 1.778 63.984 62.300 -0.156 0.000 1.035 256 V CB -0.491 31.204 31.823 -0.213 0.000 0.658 256 V HN 0.421 nan 8.190 nan 0.000 0.452 257 K N 0.463 120.716 120.400 -0.246 0.000 2.032 257 K HA -0.188 4.128 4.320 -0.007 0.000 0.209 257 K C 2.097 178.640 176.600 -0.094 0.000 1.048 257 K CA 1.707 57.875 56.287 -0.199 0.000 0.927 257 K CB -0.341 32.054 32.500 -0.176 0.000 0.712 257 K HN 0.439 nan 8.250 nan 0.000 0.441 258 A N 0.631 123.414 122.820 -0.061 0.000 2.066 258 A HA -0.052 4.263 4.320 -0.007 0.000 0.218 258 A C 1.373 178.941 177.584 -0.026 0.000 1.157 258 A CA 1.207 53.227 52.037 -0.028 0.000 0.670 258 A CB -0.111 18.883 19.000 -0.011 0.000 0.804 258 A HN 0.382 nan 8.150 nan 0.000 0.453 259 N N -1.225 117.453 118.700 -0.037 0.000 2.159 259 N HA 0.044 4.780 4.740 -0.007 0.000 0.217 259 N C 1.526 177.018 175.510 -0.030 0.000 1.223 259 N CA 0.736 53.772 53.050 -0.022 0.000 0.896 259 N CB 0.553 39.034 38.487 -0.010 0.000 1.064 259 N HN 0.406 nan 8.380 nan 0.000 0.518 260 G N 1.532 110.302 108.800 -0.051 0.000 2.408 260 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.217 260 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.217 260 G C 1.638 176.517 174.900 -0.035 0.000 1.150 260 G CA 0.612 45.680 45.100 -0.053 0.000 0.776 260 G HN 0.209 nan 8.290 nan 0.000 0.542 261 K N 0.017 120.400 120.400 -0.029 0.000 2.062 261 K HA 0.018 4.334 4.320 -0.007 0.000 0.205 261 K C 1.538 178.131 176.600 -0.012 0.000 1.051 261 K CA 1.317 57.592 56.287 -0.019 0.000 0.941 261 K CB 0.052 32.542 32.500 -0.015 0.000 0.719 261 K HN 0.326 nan 8.250 nan 0.000 0.440 262 E N -0.588 119.607 120.200 -0.009 0.000 2.753 262 E HA 0.106 4.452 4.350 -0.007 0.000 0.218 262 E C 0.153 176.753 176.600 -0.000 0.000 0.956 262 E CA -0.413 55.985 56.400 -0.003 0.000 1.244 262 E CB 1.406 31.105 29.700 -0.001 0.000 1.114 262 E HN 0.186 nan 8.360 nan 0.000 0.530 263 G N 1.187 109.986 108.800 -0.001 0.000 2.580 263 G HA2 0.438 4.394 3.960 -0.007 0.000 0.278 263 G HA3 0.438 4.394 3.960 -0.007 0.000 0.278 263 G C 0.163 175.070 174.900 0.013 0.000 1.212 263 G CA 0.108 45.212 45.100 0.006 0.000 0.939 263 G HN 0.058 nan 8.290 nan 0.000 0.513 264 T N -3.825 110.744 114.554 0.024 0.000 2.804 264 T HA 0.388 4.734 4.350 -0.007 0.000 0.290 264 T C 1.161 175.895 174.700 0.057 0.000 1.099 264 T CA -0.189 61.931 62.100 0.034 0.000 1.011 264 T CB 1.268 70.153 68.868 0.029 0.000 1.291 264 T HN 0.233 nan 8.240 nan 0.000 0.523 265 V N 1.130 121.091 119.914 0.078 0.000 2.332 265 V HA -0.023 4.092 4.120 -0.007 0.000 0.248 265 V C 2.897 179.068 176.094 0.127 0.000 1.055 265 V CA 2.605 64.985 62.300 0.133 0.000 1.038 265 V CB -1.450 30.470 31.823 0.162 0.000 0.651 265 V HN 1.100 nan 8.190 nan 0.000 0.450 266 G N 0.039 108.887 108.800 0.081 0.000 2.422 266 G HA2 -0.259 3.696 3.960 -0.007 0.000 0.218 266 G HA3 -0.259 3.696 3.960 -0.007 0.000 0.218 266 G C 1.855 176.786 174.900 0.051 0.000 1.146 266 G CA 1.322 46.456 45.100 0.057 0.000 0.769 266 G HN 0.654 nan 8.290 nan 0.000 0.547 267 S N 0.137 115.866 115.700 0.049 0.000 2.387 267 S HA -0.037 4.429 4.470 -0.007 0.000 0.226 267 S C 2.268 176.899 174.600 0.052 0.000 1.026 267 S CA 1.189 59.413 58.200 0.040 0.000 0.972 267 S CB -0.316 62.902 63.200 0.029 0.000 0.814 267 S HN 0.085 nan 8.310 nan 0.000 0.477 268 V N 2.217 122.176 119.914 0.075 0.000 2.343 268 V HA -0.119 3.997 4.120 -0.007 0.000 0.247 268 V C 2.459 178.633 176.094 0.132 0.000 1.051 268 V CA 1.799 64.158 62.300 0.099 0.000 1.036 268 V CB -0.775 31.124 31.823 0.126 0.000 0.654 268 V HN 0.484 nan 8.190 nan 0.000 0.451 269 I N 0.450 121.096 120.570 0.126 0.000 2.163 269 I HA -0.284 3.882 4.170 -0.007 0.000 0.243 269 I C 2.671 178.810 176.117 0.036 0.000 1.085 269 I CA 1.654 62.979 61.300 0.042 0.000 1.347 269 I CB -0.569 37.382 38.000 -0.081 0.000 1.044 269 I HN 0.302 nan 8.210 nan 0.000 0.408 270 A N 0.286 123.124 122.820 0.030 0.000 1.902 270 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 270 A C 1.924 179.525 177.584 0.029 0.000 1.181 270 A CA 2.152 54.200 52.037 0.019 0.000 0.623 270 A CB -0.592 18.420 19.000 0.019 0.000 0.818 270 A HN 0.354 nan 8.150 nan 0.000 0.443 271 D N -0.432 119.994 120.400 0.042 0.000 2.144 271 D HA -0.106 4.530 4.640 -0.007 0.000 0.200 271 D C 1.829 178.167 176.300 0.063 0.000 0.978 271 D CA 0.646 54.673 54.000 0.045 0.000 0.833 271 D CB -0.221 40.602 40.800 0.039 0.000 0.961 271 D HN 0.327 nan 8.370 nan 0.000 0.470 272 L N 0.653 121.928 121.223 0.086 0.000 2.072 272 L HA -0.065 4.271 4.340 -0.007 0.000 0.205 272 L C 2.014 178.977 176.870 0.156 0.000 1.079 272 L CA 1.006 55.919 54.840 0.122 0.000 0.752 272 L CB -0.517 41.632 42.059 0.150 0.000 0.906 272 L HN -0.093 nan 8.230 nan 0.000 0.436 273 V N 0.663 120.640 119.914 0.104 0.000 2.343 273 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 273 V C 2.521 178.610 176.094 -0.010 0.000 1.051 273 V CA 1.755 64.077 62.300 0.038 0.000 1.036 273 V CB -0.493 31.268 31.823 -0.104 0.000 0.654 273 V HN 0.460 nan 8.190 nan 0.000 0.451 274 E N -0.001 120.206 120.200 0.011 0.000 2.058 274 E HA -0.294 4.051 4.350 -0.007 0.000 0.194 274 E C 2.402 179.039 176.600 0.062 0.000 0.997 274 E CA 1.563 57.977 56.400 0.023 0.000 0.801 274 E CB -0.218 29.500 29.700 0.029 0.000 0.746 274 E HN 0.345 nan 8.360 nan 0.000 0.450 275 R N 1.109 121.671 120.500 0.104 0.000 2.092 275 R HA -0.044 4.292 4.340 -0.007 0.000 0.231 275 R C 1.959 178.401 176.300 0.236 0.000 1.119 275 R CA 1.615 57.808 56.100 0.156 0.000 0.970 275 R CB -0.640 29.747 30.300 0.145 0.000 0.864 275 R HN 0.145 nan 8.270 nan 0.000 0.440 276 A N 0.502 123.479 122.820 0.262 0.000 1.930 276 A HA -0.085 4.231 4.320 -0.007 0.000 0.217 276 A C 2.055 179.658 177.584 0.030 0.000 1.175 276 A CA 1.421 53.557 52.037 0.166 0.000 0.627 276 A CB -0.675 18.496 19.000 0.285 0.000 0.815 276 A HN 0.365 nan 8.150 nan 0.000 0.443 277 L N 0.170 121.403 121.223 0.018 0.000 2.027 277 L HA -0.134 4.202 4.340 -0.007 0.000 0.206 277 L C 2.341 179.233 176.870 0.036 0.000 1.074 277 L CA 2.594 57.441 54.840 0.011 0.000 0.745 277 L CB -0.609 41.459 42.059 0.015 0.000 0.898 277 L HN 0.604 nan 8.230 nan 0.000 0.433 278 E N -0.706 119.528 120.200 0.056 0.000 2.130 278 E HA -0.274 4.072 4.350 -0.007 0.000 0.196 278 E C 0.864 177.503 176.600 0.065 0.000 0.998 278 E CA 1.714 58.151 56.400 0.062 0.000 0.806 278 E CB -0.066 29.678 29.700 0.074 0.000 0.738 278 E HN 0.557 nan 8.360 nan 0.000 0.459 279 D N -1.193 119.255 120.400 0.079 0.000 2.340 279 D HA 0.107 4.743 4.640 -0.007 0.000 0.220 279 D C 0.898 177.203 176.300 0.009 0.000 1.039 279 D CA 0.854 54.899 54.000 0.074 0.000 0.866 279 D CB 0.498 41.393 40.800 0.158 0.000 0.913 279 D HN 0.395 nan 8.370 nan 0.000 0.523 280 G N 0.375 109.171 108.800 -0.008 0.000 2.153 280 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.252 280 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.252 280 G C 1.228 176.085 174.900 -0.071 0.000 0.994 280 G CA 0.526 45.611 45.100 -0.026 0.000 0.698 280 G HN 0.332 nan 8.290 nan 0.000 0.521 281 V N 0.439 120.270 119.914 -0.139 0.000 2.488 281 V HA 0.209 4.325 4.120 -0.007 0.000 0.246 281 V C 1.648 177.677 176.094 -0.108 0.000 1.046 281 V CA 2.010 64.195 62.300 -0.190 0.000 1.053 281 V CB -0.359 31.177 31.823 -0.478 0.000 0.679 281 V HN 0.776 nan 8.190 nan 0.000 0.458 282 I N -1.207 119.304 120.570 -0.098 0.000 3.002 282 I HA 0.706 4.872 4.170 -0.007 0.000 0.310 282 I C -0.781 175.329 176.117 -0.012 0.000 1.087 282 I CA -0.998 60.236 61.300 -0.111 0.000 1.017 282 I CB 2.346 40.188 38.000 -0.264 0.000 1.226 282 I HN 0.118 nan 8.210 nan 0.000 0.443 283 K N 1.989 122.408 120.400 0.031 0.000 2.536 283 K HA 0.580 4.896 4.320 -0.007 0.000 0.269 283 K C -1.670 174.924 176.600 -0.011 0.000 0.965 283 K CA -0.929 55.383 56.287 0.042 0.000 0.860 283 K CB 2.211 34.699 32.500 -0.020 0.000 1.423 283 K HN 0.445 nan 8.250 nan 0.000 0.438 284 V N 2.365 122.188 119.914 -0.151 0.000 2.485 284 V HA -0.033 4.083 4.120 -0.007 0.000 0.287 284 V C 1.416 177.367 176.094 -0.238 0.000 1.022 284 V CA 0.351 62.411 62.300 -0.399 0.000 1.067 284 V CB 0.602 32.187 31.823 -0.398 0.000 0.967 284 V HN 1.022 nan 8.190 nan 0.000 0.479 285 E N 4.331 124.393 120.200 -0.230 0.000 2.216 285 E HA 0.096 4.441 4.350 -0.007 0.000 0.192 285 E C 0.770 177.293 176.600 -0.128 0.000 0.973 285 E CA 0.421 56.734 56.400 -0.145 0.000 0.851 285 E CB 0.470 30.098 29.700 -0.120 0.000 0.804 285 E HN 0.656 nan 8.360 nan 0.000 0.477 286 K N 0.216 120.526 120.400 -0.148 0.000 2.562 286 K HA 0.161 4.477 4.320 -0.007 0.000 0.267 286 K C -1.681 174.854 176.600 -0.108 0.000 0.938 286 K CA -0.640 55.590 56.287 -0.095 0.000 0.840 286 K CB 1.717 34.181 32.500 -0.059 0.000 1.390 286 K HN -0.128 nan 8.250 nan 0.000 0.428 287 E N 4.017 124.174 120.200 -0.072 0.000 2.151 287 E HA 0.295 4.641 4.350 -0.007 0.000 0.275 287 E C -0.269 176.331 176.600 0.001 0.000 0.936 287 E CA -0.505 55.865 56.400 -0.051 0.000 0.777 287 E CB 1.755 31.425 29.700 -0.050 0.000 1.108 287 E HN 0.420 nan 8.360 nan 0.000 0.401 288 L N 0.698 121.956 121.223 0.059 0.000 2.751 288 L HA 0.344 4.680 4.340 -0.007 0.000 0.241 288 L C 0.649 177.561 176.870 0.069 0.000 1.146 288 L CA -0.776 54.106 54.840 0.070 0.000 0.879 288 L CB 0.596 42.715 42.059 0.099 0.000 1.687 288 L HN 0.346 nan 8.230 nan 0.000 0.527 289 T N 0.683 115.269 114.554 0.054 0.000 2.751 289 T HA 0.032 4.378 4.350 -0.007 0.000 0.290 289 T C -0.400 174.350 174.700 0.082 0.000 0.919 289 T CA -0.072 62.054 62.100 0.044 0.000 1.136 289 T CB -0.190 68.690 68.868 0.021 0.000 0.875 289 T HN 0.560 nan 8.240 nan 0.000 0.532 290 D N 1.720 122.163 120.400 0.070 0.000 2.737 290 D HA -0.216 4.420 4.640 -0.007 0.000 0.233 290 D C -0.537 175.856 176.300 0.155 0.000 1.155 290 D CA 1.167 55.216 54.000 0.081 0.000 0.667 290 D CB -1.205 39.635 40.800 0.066 0.000 1.060 290 D HN 0.740 nan 8.370 nan 0.000 0.427 291 Y N -0.416 119.877 120.300 -0.013 0.000 2.348 291 Y HA 0.295 4.841 4.550 -0.006 0.000 0.321 291 Y C -0.855 175.015 175.900 -0.050 0.000 1.163 291 Y CA -0.951 57.145 58.100 -0.007 0.000 1.070 291 Y CB 1.176 39.641 38.460 0.008 0.000 1.250 291 Y HN -0.277 nan 8.280 nan 0.000 0.425 292 K N 5.066 125.200 120.400 -0.443 0.000 2.201 292 K HA 0.571 4.887 4.320 -0.007 0.000 0.278 292 K C -1.128 175.121 176.600 -0.584 0.000 1.027 292 K CA -0.832 55.170 56.287 -0.474 0.000 0.909 292 K CB 1.664 33.822 32.500 -0.570 0.000 1.062 292 K HN 0.379 nan 8.250 nan 0.000 0.465 293 V N 4.672 124.379 119.914 -0.344 0.000 2.364 293 V HA 0.172 4.287 4.120 -0.007 0.000 0.272 293 V C -0.656 175.223 176.094 -0.358 0.000 1.036 293 V CA -0.715 61.478 62.300 -0.177 0.000 0.880 293 V CB -0.243 31.565 31.823 -0.024 0.000 0.991 293 V HN 0.543 nan 8.190 nan 0.000 0.460 294 Y N 2.802 122.989 120.300 -0.188 0.000 2.310 294 Y HA 0.691 5.237 4.550 -0.006 0.000 0.326 294 Y C 0.918 176.667 175.900 -0.251 0.000 1.151 294 Y CA 0.041 57.999 58.100 -0.237 0.000 1.195 294 Y CB 1.684 39.949 38.460 -0.326 0.000 1.210 294 Y HN 0.724 nan 8.280 nan 0.000 0.483 295 G N 0.085 108.832 108.800 -0.089 0.000 2.685 295 G HA2 0.577 4.533 3.960 -0.007 0.000 0.298 295 G HA3 0.577 4.533 3.960 -0.007 0.000 0.298 295 G C -1.303 173.503 174.900 -0.157 0.000 1.277 295 G CA -0.756 44.264 45.100 -0.133 0.000 0.986 295 G HN 0.511 nan 8.290 nan 0.000 0.487 296 T N -1.197 113.269 114.554 -0.146 0.000 2.916 296 T HA 0.409 4.755 4.350 -0.007 0.000 0.305 296 T C -0.687 173.977 174.700 -0.061 0.000 1.119 296 T CA -0.594 61.441 62.100 -0.109 0.000 1.008 296 T CB 1.841 70.636 68.868 -0.122 0.000 1.129 296 T HN 0.272 nan 8.240 nan 0.000 0.480 297 D N 1.955 122.331 120.400 -0.040 0.000 2.339 297 D HA 0.166 4.802 4.640 -0.007 0.000 0.217 297 D C -0.208 176.088 176.300 -0.006 0.000 1.050 297 D CA 0.285 54.271 54.000 -0.024 0.000 0.856 297 D CB 0.528 41.315 40.800 -0.020 0.000 0.922 297 D HN 0.489 nan 8.370 nan 0.000 0.518 298 D N 0.578 120.982 120.400 0.007 0.000 2.429 298 D HA 0.129 4.765 4.640 -0.007 0.000 0.255 298 D C 1.127 177.478 176.300 0.086 0.000 1.257 298 D CA -0.310 53.708 54.000 0.029 0.000 0.890 298 D CB 0.432 41.238 40.800 0.010 0.000 1.267 298 D HN -0.101 nan 8.370 nan 0.000 0.521 299 L N 1.551 122.838 121.223 0.105 0.000 2.083 299 L HA -0.090 4.245 4.340 -0.007 0.000 0.209 299 L C 2.424 179.439 176.870 0.242 0.000 1.083 299 L CA 1.505 56.471 54.840 0.210 0.000 0.752 299 L CB -0.119 42.032 42.059 0.154 0.000 0.899 299 L HN 0.396 nan 8.230 nan 0.000 0.433 300 A N -0.784 122.132 122.820 0.159 0.000 1.930 300 A HA -0.248 4.067 4.320 -0.007 0.000 0.217 300 A C 2.187 179.802 177.584 0.053 0.000 1.175 300 A CA 1.827 53.930 52.037 0.110 0.000 0.627 300 A CB -0.388 18.648 19.000 0.061 0.000 0.815 300 A HN 0.363 nan 8.150 nan 0.000 0.443 301 M N -1.077 118.548 119.600 0.041 0.000 2.288 301 M HA 0.005 4.481 4.480 -0.007 0.000 0.266 301 M C 1.846 178.125 176.300 -0.034 0.000 1.072 301 M CA 1.055 56.339 55.300 -0.027 0.000 1.132 301 M CB -0.533 32.022 32.600 -0.075 0.000 1.386 301 M HN 0.705 nan 8.290 nan 0.000 0.432 302 W N 0.607 121.837 121.300 -0.116 0.000 2.358 302 W HA -0.278 4.378 4.660 -0.005 0.000 0.303 302 W C 1.661 178.173 176.519 -0.012 0.000 1.208 302 W CA 1.771 59.059 57.345 -0.096 0.000 1.274 302 W CB -0.734 28.688 29.460 -0.062 0.000 1.138 302 W HN 0.417 nan 8.180 nan 0.000 0.515 303 N N 1.126 119.683 118.700 -0.240 0.000 2.149 303 N HA -0.182 4.554 4.740 -0.007 0.000 0.188 303 N C 1.991 177.285 175.510 -0.360 0.000 1.019 303 N CA 2.778 55.565 53.050 -0.438 0.000 0.857 303 N CB -0.671 37.638 38.487 -0.297 0.000 0.997 303 N HN 0.130 nan 8.380 nan 0.000 0.426 304 A N -0.847 121.878 122.820 -0.157 0.000 1.898 304 A HA -0.084 4.231 4.320 -0.007 0.000 0.216 304 A C 1.890 179.423 177.584 -0.084 0.000 1.181 304 A CA 0.973 52.989 52.037 -0.036 0.000 0.620 304 A CB -1.001 18.012 19.000 0.023 0.000 0.819 304 A HN 0.433 nan 8.150 nan 0.000 0.442 305 Y N 0.066 120.134 120.300 -0.386 0.000 2.145 305 Y HA -0.121 4.425 4.550 -0.007 0.000 0.286 305 Y C 2.958 178.655 175.900 -0.339 0.000 1.145 305 Y CA 0.667 58.569 58.100 -0.330 0.000 1.148 305 Y CB -0.824 37.491 38.460 -0.241 0.000 0.981 305 Y HN 0.327 nan 8.280 nan 0.000 0.507 306 A N -0.173 122.362 122.820 -0.475 0.000 1.908 306 A HA -0.160 4.156 4.320 -0.007 0.000 0.218 306 A C 2.475 179.957 177.584 -0.170 0.000 1.181 306 A CA 1.987 53.747 52.037 -0.462 0.000 0.627 306 A CB -1.249 17.176 19.000 -0.959 0.000 0.818 306 A HN 0.407 nan 8.150 nan 0.000 0.445 307 A N -0.205 122.497 122.820 -0.196 0.000 1.902 307 A HA 0.172 4.488 4.320 -0.007 0.000 0.217 307 A C 2.502 180.030 177.584 -0.094 0.000 1.181 307 A CA 2.035 54.016 52.037 -0.094 0.000 0.623 307 A CB -0.994 18.058 19.000 0.087 0.000 0.818 307 A HN 1.070 nan 8.150 nan 0.000 0.443 308 A N -0.416 122.366 122.820 -0.064 0.000 1.902 308 A HA 0.105 4.421 4.320 -0.007 0.000 0.217 308 A C 2.410 179.925 177.584 -0.115 0.000 1.181 308 A CA 1.935 53.936 52.037 -0.061 0.000 0.623 308 A CB -1.393 17.579 19.000 -0.047 0.000 0.818 308 A HN 0.739 nan 8.150 nan 0.000 0.443 309 G N -0.195 108.543 108.800 -0.103 0.000 2.422 309 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.218 309 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.218 309 G C 1.484 176.112 174.900 -0.454 0.000 1.146 309 G CA 1.224 46.282 45.100 -0.071 0.000 0.769 309 G HN 0.521 nan 8.290 nan 0.000 0.547 310 L N 0.039 120.761 121.223 -0.834 0.000 2.046 310 L HA 0.069 4.405 4.340 -0.007 0.000 0.208 310 L C 2.642 179.232 176.870 -0.467 0.000 1.077 310 L CA 2.292 56.461 54.840 -1.119 0.000 0.747 310 L CB -0.385 41.230 42.059 -0.739 0.000 0.896 310 L HN 0.267 nan 8.230 nan 0.000 0.432 311 M N -0.181 119.258 119.600 -0.267 0.000 2.086 311 M HA -0.070 4.406 4.480 -0.007 0.000 0.261 311 M C 2.186 178.410 176.300 -0.126 0.000 1.067 311 M CA 2.107 57.321 55.300 -0.145 0.000 1.116 311 M CB -0.770 31.776 32.600 -0.089 0.000 1.348 311 M HN 0.287 nan 8.290 nan 0.000 0.407 312 A N -0.404 122.338 122.820 -0.129 0.000 1.969 312 A HA 0.114 4.430 4.320 -0.007 0.000 0.218 312 A C 2.340 179.879 177.584 -0.075 0.000 1.169 312 A CA 1.812 53.797 52.037 -0.087 0.000 0.635 312 A CB -1.336 17.624 19.000 -0.067 0.000 0.810 312 A HN 0.642 nan 8.150 nan 0.000 0.445 313 A N -1.081 121.676 122.820 -0.105 0.000 1.969 313 A HA -0.043 4.273 4.320 -0.007 0.000 0.218 313 A C 2.268 179.835 177.584 -0.028 0.000 1.169 313 A CA 2.154 54.172 52.037 -0.032 0.000 0.635 313 A CB -1.035 17.973 19.000 0.012 0.000 0.810 313 A HN 0.412 nan 8.150 nan 0.000 0.445 314 T N -0.041 114.473 114.554 -0.066 0.000 2.737 314 T HA -0.104 4.242 4.350 -0.007 0.000 0.265 314 T C 1.956 176.646 174.700 -0.017 0.000 1.038 314 T CA 1.722 63.806 62.100 -0.027 0.000 1.144 314 T CB -0.288 68.560 68.868 -0.034 0.000 0.866 314 T HN 0.442 nan 8.240 nan 0.000 0.434 315 M N 0.499 120.079 119.600 -0.034 0.000 2.159 315 M HA -0.081 4.395 4.480 -0.007 0.000 0.263 315 M C 2.398 178.681 176.300 -0.028 0.000 1.063 315 M CA 1.203 56.484 55.300 -0.032 0.000 1.110 315 M CB -0.454 32.116 32.600 -0.050 0.000 1.374 315 M HN 0.091 nan 8.290 nan 0.000 0.411 316 V N 0.446 120.344 119.914 -0.027 0.000 2.379 316 V HA -0.222 3.893 4.120 -0.007 0.000 0.245 316 V C 2.056 178.150 176.094 -0.001 0.000 1.044 316 V CA 1.885 64.174 62.300 -0.018 0.000 1.036 316 V CB -0.721 31.096 31.823 -0.011 0.000 0.664 316 V HN 0.480 nan 8.190 nan 0.000 0.453 317 N N 0.014 118.721 118.700 0.011 0.000 2.132 317 N HA -0.137 4.599 4.740 -0.007 0.000 0.187 317 N C 1.870 177.391 175.510 0.019 0.000 1.038 317 N CA 1.457 54.520 53.050 0.023 0.000 0.846 317 N CB -0.157 38.354 38.487 0.040 0.000 1.012 317 N HN 0.306 nan 8.380 nan 0.000 0.429 318 Q N -0.430 119.382 119.800 0.020 0.000 2.172 318 Q HA 0.203 4.539 4.340 -0.007 0.000 0.200 318 Q C 1.911 177.918 176.000 0.013 0.000 0.964 318 Q CA 1.256 57.072 55.803 0.022 0.000 0.855 318 Q CB -0.802 27.954 28.738 0.030 0.000 0.918 318 Q HN 0.475 nan 8.270 nan 0.000 0.444 319 G N 0.103 108.905 108.800 0.003 0.000 2.422 319 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.218 319 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.218 319 G C 1.443 176.341 174.900 -0.002 0.000 1.146 319 G CA 0.867 45.965 45.100 -0.004 0.000 0.769 319 G HN 0.452 nan 8.290 nan 0.000 0.547 320 A N 1.019 123.838 122.820 -0.001 0.000 1.898 320 A HA 0.363 4.679 4.320 -0.007 0.000 0.216 320 A C 2.700 180.287 177.584 0.005 0.000 1.181 320 A CA 2.050 54.087 52.037 0.000 0.000 0.620 320 A CB -0.579 18.422 19.000 0.001 0.000 0.819 320 A HN 0.747 nan 8.150 nan 0.000 0.442 321 A N -1.822 121.004 122.820 0.010 0.000 2.119 321 A HA 0.141 4.457 4.320 -0.007 0.000 0.216 321 A C 1.150 178.741 177.584 0.012 0.000 1.152 321 A CA 0.551 52.596 52.037 0.012 0.000 0.708 321 A CB -0.190 18.821 19.000 0.018 0.000 0.805 321 A HN 0.351 nan 8.150 nan 0.000 0.460 322 R N -1.922 118.585 120.500 0.011 0.000 3.502 322 R HA -0.218 4.117 4.340 -0.007 0.000 0.266 322 R C -0.066 176.244 176.300 0.017 0.000 1.077 322 R CA 0.957 57.064 56.100 0.012 0.000 0.718 322 R CB -2.763 27.542 30.300 0.009 0.000 1.120 322 R HN 1.121 nan 8.270 nan 0.000 0.457 323 A N -1.218 121.614 122.820 0.021 0.000 2.402 323 A HA 0.735 5.050 4.320 -0.007 0.000 0.291 323 A C 0.794 178.399 177.584 0.033 0.000 1.051 323 A CA 0.098 52.150 52.037 0.026 0.000 0.716 323 A CB 1.601 20.615 19.000 0.023 0.000 1.223 323 A HN 0.195 nan 8.150 nan 0.000 0.425 324 A N 1.761 124.606 122.820 0.041 0.000 2.066 324 A HA -0.093 4.223 4.320 -0.007 0.000 0.218 324 A C 1.929 179.546 177.584 0.056 0.000 1.157 324 A CA 1.602 53.673 52.037 0.057 0.000 0.670 324 A CB -0.493 18.552 19.000 0.075 0.000 0.804 324 A HN 1.019 nan 8.150 nan 0.000 0.453 325 Q N -0.647 119.174 119.800 0.036 0.000 2.112 325 Q HA -0.138 4.198 4.340 -0.007 0.000 0.206 325 Q C 1.721 177.735 176.000 0.022 0.000 0.987 325 Q CA 1.714 57.520 55.803 0.004 0.000 0.858 325 Q CB -0.977 27.748 28.738 -0.021 0.000 0.905 325 Q HN 0.410 nan 8.270 nan 0.000 0.420 326 G N 1.051 109.881 108.800 0.050 0.000 2.776 326 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.209 326 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.209 326 G C 1.287 176.210 174.900 0.039 0.000 1.145 326 G CA 0.375 45.507 45.100 0.053 0.000 0.791 326 G HN 0.273 nan 8.290 nan 0.000 0.530 327 V N 1.755 121.694 119.914 0.042 0.000 2.469 327 V HA -0.224 3.892 4.120 -0.007 0.000 0.251 327 V C 3.099 179.225 176.094 0.053 0.000 1.064 327 V CA 2.920 65.267 62.300 0.078 0.000 1.066 327 V CB -0.359 31.553 31.823 0.148 0.000 0.667 327 V HN 0.569 nan 8.190 nan 0.000 0.461 328 S N -1.090 114.511 115.700 -0.165 0.000 2.382 328 S HA -0.219 4.247 4.470 -0.007 0.000 0.228 328 S C 2.175 176.728 174.600 -0.078 0.000 1.027 328 S CA 2.018 60.026 58.200 -0.320 0.000 0.991 328 S CB -0.751 61.892 63.200 -0.927 0.000 0.823 328 S HN 0.631 nan 8.310 nan 0.000 0.469 329 S N 1.056 116.752 115.700 -0.006 0.000 2.371 329 S HA -0.064 4.402 4.470 -0.007 0.000 0.224 329 S C 1.952 176.659 174.600 0.177 0.000 1.029 329 S CA 1.590 59.867 58.200 0.128 0.000 0.978 329 S CB -1.159 62.119 63.200 0.131 0.000 0.833 329 S HN 0.711 nan 8.310 nan 0.000 0.466 330 T N 2.889 117.519 114.554 0.128 0.000 2.720 330 T HA -0.012 4.334 4.350 -0.007 0.000 0.268 330 T C 1.682 176.455 174.700 0.122 0.000 1.037 330 T CA 1.416 63.599 62.100 0.138 0.000 1.144 330 T CB -0.413 68.507 68.868 0.087 0.000 0.864 330 T HN 0.318 nan 8.240 nan 0.000 0.444 331 L N 0.096 121.368 121.223 0.081 0.000 2.201 331 L HA 0.021 4.357 4.340 -0.007 0.000 0.212 331 L C 2.342 179.230 176.870 0.030 0.000 1.105 331 L CA 0.786 55.667 54.840 0.068 0.000 0.775 331 L CB -0.375 41.749 42.059 0.107 0.000 0.913 331 L HN 0.257 nan 8.230 nan 0.000 0.440 332 L N -1.646 119.537 121.223 -0.066 0.000 2.071 332 L HA -0.164 4.171 4.340 -0.007 0.000 0.201 332 L C 2.355 179.006 176.870 -0.364 0.000 1.076 332 L CA 1.143 55.806 54.840 -0.295 0.000 0.755 332 L CB -0.169 41.543 42.059 -0.577 0.000 0.915 332 L HN 0.112 nan 8.230 nan 0.000 0.445 333 Y N -1.872 118.485 120.300 0.094 0.000 2.516 333 Y HA -0.221 4.324 4.550 -0.008 0.000 0.291 333 Y C 2.183 178.159 175.900 0.127 0.000 1.131 333 Y CA 0.892 59.049 58.100 0.095 0.000 1.281 333 Y CB -0.785 37.713 38.460 0.062 0.000 1.013 333 Y HN 0.244 nan 8.280 nan 0.000 0.554 334 Y N 1.285 121.653 120.300 0.113 0.000 2.165 334 Y HA -0.290 4.257 4.550 -0.006 0.000 0.286 334 Y C 2.034 177.974 175.900 0.068 0.000 1.155 334 Y CA 1.844 59.993 58.100 0.081 0.000 1.164 334 Y CB -0.349 38.136 38.460 0.042 0.000 0.978 334 Y HN 0.058 nan 8.280 nan 0.000 0.513 335 N N 0.102 118.915 118.700 0.189 0.000 2.216 335 N HA -0.153 4.583 4.740 -0.007 0.000 0.183 335 N C 1.447 176.980 175.510 0.037 0.000 1.017 335 N CA 1.478 54.578 53.050 0.084 0.000 0.861 335 N CB -0.500 38.048 38.487 0.102 0.000 0.986 335 N HN 0.477 nan 8.380 nan 0.000 0.428 336 D N 1.108 121.549 120.400 0.068 0.000 2.097 336 D HA -0.038 4.597 4.640 -0.007 0.000 0.195 336 D C 2.187 178.641 176.300 0.256 0.000 0.989 336 D CA 0.750 54.851 54.000 0.169 0.000 0.827 336 D CB -0.110 40.794 40.800 0.173 0.000 0.966 336 D HN 0.108 nan 8.370 nan 0.000 0.456 337 L N 0.180 121.519 121.223 0.193 0.000 2.046 337 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 337 L C 2.665 179.586 176.870 0.084 0.000 1.077 337 L CA 0.699 55.640 54.840 0.168 0.000 0.747 337 L CB -0.304 41.813 42.059 0.097 0.000 0.896 337 L HN 0.148 nan 8.230 nan 0.000 0.432 338 I N -0.386 120.147 120.570 -0.062 0.000 2.493 338 I HA -0.250 3.915 4.170 -0.007 0.000 0.254 338 I C 2.333 178.457 176.117 0.012 0.000 1.160 338 I CA 1.163 62.417 61.300 -0.077 0.000 1.445 338 I CB 0.071 37.928 38.000 -0.240 0.000 1.086 338 I HN 0.311 nan 8.210 nan 0.000 0.433 339 E N 0.153 120.338 120.200 -0.026 0.000 2.077 339 E HA -0.217 4.128 4.350 -0.007 0.000 0.193 339 E C 1.883 178.330 176.600 -0.255 0.000 0.989 339 E CA 1.382 57.684 56.400 -0.164 0.000 0.800 339 E CB -0.134 29.366 29.700 -0.334 0.000 0.746 339 E HN 0.461 nan 8.360 nan 0.000 0.452 340 F N 0.716 120.723 119.950 0.096 0.000 2.615 340 F HA -0.012 4.509 4.527 -0.009 0.000 0.297 340 F C 2.268 178.190 175.800 0.204 0.000 1.124 340 F CA 0.619 58.700 58.000 0.136 0.000 1.451 340 F CB 0.077 39.130 39.000 0.088 0.000 1.103 340 F HN -0.045 nan 8.300 nan 0.000 0.569 341 E N 0.299 120.635 120.200 0.228 0.000 2.152 341 E HA -0.121 4.225 4.350 -0.007 0.000 0.192 341 E C 1.942 178.581 176.600 0.065 0.000 0.983 341 E CA 1.887 58.371 56.400 0.140 0.000 0.818 341 E CB -0.144 29.586 29.700 0.050 0.000 0.758 341 E HN 0.357 nan 8.360 nan 0.000 0.467 342 T N -5.730 108.857 114.554 0.055 0.000 3.010 342 T HA 0.323 4.668 4.350 -0.007 0.000 0.252 342 T C 1.591 176.341 174.700 0.083 0.000 0.963 342 T CA 0.408 62.512 62.100 0.007 0.000 0.952 342 T CB 0.282 69.026 68.868 -0.207 0.000 1.182 342 T HN 0.278 nan 8.240 nan 0.000 0.495 343 G N 1.714 110.553 108.800 0.064 0.000 2.162 343 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.260 343 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.260 343 G C -0.117 174.736 174.900 -0.078 0.000 0.976 343 G CA 0.415 45.523 45.100 0.014 0.000 0.655 343 G HN 0.669 nan 8.290 nan 0.000 0.533 344 L N 1.757 122.906 121.223 -0.124 0.000 2.334 344 L HA 0.511 4.847 4.340 -0.007 0.000 0.275 344 L C -1.532 175.362 176.870 0.041 0.000 1.036 344 L CA -2.448 52.291 54.840 -0.169 0.000 0.807 344 L CB 1.569 43.285 42.059 -0.572 0.000 1.231 344 L HN -0.079 nan 8.230 nan 0.000 0.438 345 P HA 0.067 nan 4.420 nan 0.000 0.271 345 P C -0.471 177.044 177.300 0.359 0.000 1.216 345 P CA -0.340 62.883 63.100 0.206 0.000 0.776 345 P CB 1.025 32.846 31.700 0.201 0.000 0.881 346 S N 1.870 117.688 115.700 0.196 0.000 2.625 346 S HA 0.184 4.650 4.470 -0.007 0.000 0.258 346 S C 0.478 175.084 174.600 0.010 0.000 1.256 346 S CA -0.762 57.510 58.200 0.120 0.000 0.983 346 S CB -0.316 62.920 63.200 0.060 0.000 1.032 346 S HN 0.278 nan 8.310 nan 0.000 0.572 347 V N 1.974 121.824 119.914 -0.106 0.000 2.585 347 V HA 0.140 4.255 4.120 -0.007 0.000 0.296 347 V C 0.657 176.471 176.094 -0.467 0.000 1.035 347 V CA 0.931 63.027 62.300 -0.340 0.000 1.084 347 V CB -0.243 31.414 31.823 -0.277 0.000 0.953 347 V HN 1.064 nan 8.190 nan 0.000 0.483 348 D N 4.510 124.372 120.400 -0.897 0.000 2.870 348 D HA -0.251 4.385 4.640 -0.007 0.000 0.228 348 D C 0.110 176.079 176.300 -0.551 0.000 1.147 348 D CA 0.734 54.167 54.000 -0.944 0.000 0.757 348 D CB -0.948 39.496 40.800 -0.593 0.000 1.091 348 D HN 0.618 nan 8.370 nan 0.000 0.429 349 F N -2.286 117.569 119.950 -0.159 0.000 3.093 349 F HA -0.167 4.357 4.527 -0.005 0.000 0.287 349 F C 1.890 177.657 175.800 -0.055 0.000 0.882 349 F CA 1.800 59.754 58.000 -0.077 0.000 1.063 349 F CB -1.930 37.031 39.000 -0.066 0.000 1.097 349 F HN 0.506 nan 8.300 nan 0.000 0.604 350 G N -1.411 107.430 108.800 0.067 0.000 2.213 350 G HA2 -0.331 3.624 3.960 -0.007 0.000 0.226 350 G HA3 -0.331 3.624 3.960 -0.007 0.000 0.226 350 G C 1.204 176.109 174.900 0.009 0.000 0.992 350 G CA 0.163 45.285 45.100 0.037 0.000 0.632 350 G HN 0.473 nan 8.290 nan 0.000 0.511 351 K N 0.332 120.723 120.400 -0.016 0.000 2.228 351 K HA 0.262 4.578 4.320 -0.007 0.000 0.202 351 K C 2.419 179.030 176.600 0.019 0.000 1.051 351 K CA 1.151 57.443 56.287 0.008 0.000 0.960 351 K CB 0.054 32.559 32.500 0.008 0.000 0.743 351 K HN 0.329 nan 8.250 nan 0.000 0.458 352 V N 1.645 121.549 119.914 -0.017 0.000 2.270 352 V HA -0.245 3.871 4.120 -0.007 0.000 0.245 352 V C 2.307 178.415 176.094 0.023 0.000 1.043 352 V CA 1.795 64.103 62.300 0.014 0.000 1.014 352 V CB -0.375 31.446 31.823 -0.003 0.000 0.645 352 V HN 0.379 nan 8.190 nan 0.000 0.447 353 E N 0.336 120.539 120.200 0.006 0.000 2.070 353 E HA -0.237 4.109 4.350 -0.007 0.000 0.197 353 E C 2.255 178.848 176.600 -0.012 0.000 1.004 353 E CA 1.707 58.097 56.400 -0.015 0.000 0.805 353 E CB -0.513 29.176 29.700 -0.019 0.000 0.744 353 E HN 0.580 nan 8.360 nan 0.000 0.451 354 G N -0.483 108.317 108.800 0.000 0.000 2.418 354 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.217 354 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.217 354 G C 1.618 176.528 174.900 0.017 0.000 1.158 354 G CA 1.250 46.344 45.100 -0.009 0.000 0.771 354 G HN 0.276 nan 8.290 nan 0.000 0.545 355 T N 1.683 116.278 114.554 0.069 0.000 2.699 355 T HA -0.084 4.262 4.350 -0.007 0.000 0.268 355 T C 2.771 177.568 174.700 0.162 0.000 1.036 355 T CA 1.669 63.857 62.100 0.147 0.000 1.147 355 T CB -0.350 68.604 68.868 0.144 0.000 0.862 355 T HN 0.384 nan 8.240 nan 0.000 0.446 356 A N 0.694 123.587 122.820 0.122 0.000 1.930 356 A HA -0.001 4.315 4.320 -0.007 0.000 0.217 356 A C 2.580 180.214 177.584 0.083 0.000 1.175 356 A CA 1.098 53.219 52.037 0.140 0.000 0.627 356 A CB -0.883 18.142 19.000 0.043 0.000 0.815 356 A HN 0.356 nan 8.150 nan 0.000 0.443 357 V N -0.131 119.803 119.914 0.034 0.000 2.255 357 V HA -0.206 3.910 4.120 -0.007 0.000 0.247 357 V C 2.796 178.967 176.094 0.128 0.000 1.051 357 V CA 2.178 64.491 62.300 0.022 0.000 1.018 357 V CB -1.320 30.494 31.823 -0.015 0.000 0.641 357 V HN 0.602 nan 8.190 nan 0.000 0.445 358 G N -1.283 107.630 108.800 0.189 0.000 2.421 358 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.217 358 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.217 358 G C 1.513 176.719 174.900 0.509 0.000 1.143 358 G CA 0.745 46.078 45.100 0.388 0.000 0.784 358 G HN 0.457 nan 8.290 nan 0.000 0.541 359 F N 2.552 122.581 119.950 0.131 0.000 2.134 359 F HA -0.026 4.496 4.527 -0.008 0.000 0.299 359 F C 2.687 178.513 175.800 0.043 0.000 1.097 359 F CA 1.396 59.357 58.000 -0.065 0.000 1.264 359 F CB -0.622 38.236 39.000 -0.238 0.000 1.001 359 F HN 0.150 nan 8.300 nan 0.000 0.479 360 S N 0.665 116.337 115.700 -0.046 0.000 2.359 360 S HA -0.215 4.250 4.470 -0.007 0.000 0.224 360 S C 1.875 176.586 174.600 0.185 0.000 1.035 360 S CA 1.474 59.641 58.200 -0.055 0.000 1.018 360 S CB -0.999 62.158 63.200 -0.072 0.000 0.876 360 S HN 0.532 nan 8.310 nan 0.000 0.448 361 F N 1.784 121.752 119.950 0.031 0.000 2.069 361 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 361 F C 1.379 177.189 175.800 0.017 0.000 1.113 361 F CA 1.091 59.075 58.000 -0.027 0.000 1.214 361 F CB -0.692 38.223 39.000 -0.142 0.000 0.978 361 F HN 0.147 nan 8.300 nan 0.000 0.474 362 F N 0.504 120.413 119.950 -0.068 0.000 2.795 362 F HA 0.081 4.604 4.527 -0.007 0.000 0.303 362 F C 1.883 177.779 175.800 0.160 0.000 1.186 362 F CA 0.705 58.673 58.000 -0.055 0.000 1.415 362 F CB -0.701 38.399 39.000 0.168 0.000 1.106 362 F HN 0.154 nan 8.300 nan 0.000 0.558 363 S N -2.888 112.944 115.700 0.219 0.000 2.819 363 S HA 0.170 4.636 4.470 -0.007 0.000 0.249 363 S C 0.121 174.583 174.600 -0.230 0.000 1.030 363 S CA -0.216 58.025 58.200 0.069 0.000 1.052 363 S CB -0.484 62.673 63.200 -0.072 0.000 1.017 363 S HN 0.381 nan 8.310 nan 0.000 0.576 364 H N 1.515 120.577 119.070 -0.013 0.000 2.904 364 H HA 0.485 5.037 4.556 -0.007 0.000 0.242 364 H C 0.174 175.492 175.328 -0.017 0.000 1.193 364 H CA 0.096 56.139 56.048 -0.007 0.000 0.946 364 H CB 0.725 30.488 29.762 0.002 0.000 2.135 364 H HN 0.477 nan 8.280 nan 0.000 0.652 365 S N -0.283 115.420 115.700 0.005 0.000 2.720 365 S HA 0.313 4.778 4.470 -0.007 0.000 0.287 365 S C 0.827 175.348 174.600 -0.132 0.000 1.168 365 S CA -0.842 57.328 58.200 -0.051 0.000 0.832 365 S CB 0.831 63.966 63.200 -0.108 0.000 1.166 365 S HN 0.260 nan 8.310 nan 0.000 0.493 366 I N -1.883 118.522 120.570 -0.274 0.000 3.684 366 I HA 0.249 4.414 4.170 -0.007 0.000 0.304 366 I C 0.850 176.769 176.117 -0.330 0.000 1.278 366 I CA 0.382 61.484 61.300 -0.331 0.000 1.272 366 I CB -0.465 37.264 38.000 -0.453 0.000 1.029 366 I HN 0.586 nan 8.210 nan 0.000 0.458 367 Y N 2.529 122.764 120.300 -0.109 0.000 2.517 367 Y HA 0.466 5.012 4.550 -0.007 0.000 0.281 367 Y C 1.526 177.568 175.900 0.237 0.000 1.125 367 Y CA 0.528 58.638 58.100 0.017 0.000 1.283 367 Y CB 0.209 38.584 38.460 -0.141 0.000 1.042 367 Y HN 0.410 nan 8.280 nan 0.000 0.547 368 G N -2.193 106.829 108.800 0.370 0.000 2.368 368 G HA2 0.394 4.350 3.960 -0.007 0.000 0.269 368 G HA3 0.394 4.350 3.960 -0.007 0.000 0.269 368 G C 0.149 175.262 174.900 0.354 0.000 1.291 368 G CA -0.256 45.050 45.100 0.343 0.000 0.903 368 G HN 0.614 nan 8.290 nan 0.000 0.483 369 G N -1.088 107.822 108.800 0.184 0.000 2.556 369 G HA2 0.457 4.412 3.960 -0.007 0.000 0.283 369 G HA3 0.457 4.412 3.960 -0.007 0.000 0.283 369 G C 1.504 176.351 174.900 -0.088 0.000 1.177 369 G CA 1.825 46.982 45.100 0.094 0.000 0.978 369 G HN 3.045 nan 8.290 nan 0.000 0.554 370 G N -2.310 106.524 108.800 0.057 0.000 2.334 370 G HA2 0.617 4.572 3.960 -0.007 0.000 0.249 370 G HA3 0.617 4.572 3.960 -0.007 0.000 0.249 370 G C 0.507 175.512 174.900 0.175 0.000 1.327 370 G CA 0.783 45.879 45.100 -0.006 0.000 0.979 370 G HN 2.315 nan 8.290 nan 0.000 0.471 371 G N -0.038 108.841 108.800 0.132 0.000 2.572 371 G HA2 0.510 4.466 3.960 -0.007 0.000 0.261 371 G HA3 0.510 4.466 3.960 -0.007 0.000 0.261 371 G C -0.962 174.172 174.900 0.392 0.000 1.197 371 G CA -0.102 45.126 45.100 0.213 0.000 0.870 371 G HN 0.409 nan 8.290 nan 0.000 0.548 372 P HA -0.083 nan 4.420 nan 0.000 0.216 372 P C 1.988 179.510 177.300 0.371 0.000 1.150 372 P CA 1.637 65.050 63.100 0.521 0.000 0.837 372 P CB 0.109 32.020 31.700 0.353 0.000 0.786 373 G N 0.140 109.064 108.800 0.207 0.000 2.509 373 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.218 373 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.218 373 G C 1.153 176.062 174.900 0.016 0.000 1.124 373 G CA 0.604 45.762 45.100 0.097 0.000 0.776 373 G HN 0.360 nan 8.290 nan 0.000 0.547 374 I N -3.144 117.409 120.570 -0.028 0.000 3.728 374 I HA 0.434 4.600 4.170 -0.007 0.000 0.307 374 I C 0.431 176.350 176.117 -0.331 0.000 1.276 374 I CA -1.507 59.663 61.300 -0.217 0.000 1.285 374 I CB -0.549 37.271 38.000 -0.299 0.000 1.038 374 I HN -0.132 nan 8.210 nan 0.000 0.445 375 F N 2.752 122.605 119.950 -0.162 0.000 2.368 375 F HA 0.473 4.995 4.527 -0.007 0.000 0.308 375 F C 0.694 176.388 175.800 -0.176 0.000 1.198 375 F CA -0.088 57.757 58.000 -0.258 0.000 1.130 375 F CB 0.363 39.095 39.000 -0.447 0.000 1.300 375 F HN 0.318 nan 8.300 nan 0.000 0.537 376 N N -2.127 116.612 118.700 0.065 0.000 3.127 376 N HA 0.313 5.049 4.740 -0.007 0.000 0.239 376 N C 0.030 175.552 175.510 0.019 0.000 1.407 376 N CA -0.482 52.567 53.050 -0.001 0.000 0.891 376 N CB 0.711 39.180 38.487 -0.031 0.000 1.447 376 N HN 0.527 nan 8.380 nan 0.000 0.507 377 G N -0.586 108.201 108.800 -0.022 0.000 2.498 377 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.219 377 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.219 377 G C 0.844 175.794 174.900 0.082 0.000 1.119 377 G CA 0.974 46.063 45.100 -0.019 0.000 0.766 377 G HN 0.719 nan 8.290 nan 0.000 0.552 378 N N -0.746 118.022 118.700 0.114 0.000 2.353 378 N HA -0.032 4.704 4.740 -0.007 0.000 0.185 378 N C 0.589 176.140 175.510 0.069 0.000 1.098 378 N CA -0.338 52.820 53.050 0.180 0.000 0.872 378 N CB -0.120 38.443 38.487 0.127 0.000 0.970 378 N HN 0.259 nan 8.380 nan 0.000 0.467 379 H N 0.541 119.601 119.070 -0.017 0.000 2.732 379 H HA -0.013 4.539 4.556 -0.007 0.000 0.351 379 H C 1.284 176.585 175.328 -0.044 0.000 1.090 379 H CA 0.052 56.076 56.048 -0.039 0.000 1.431 379 H CB 0.882 30.657 29.762 0.023 0.000 1.447 379 H HN 0.105 nan 8.280 nan 0.000 0.582 380 I N 5.085 125.656 120.570 0.003 0.000 2.423 380 I HA -0.239 3.927 4.170 -0.007 0.000 0.254 380 I C 1.908 178.173 176.117 0.246 0.000 1.151 380 I CA 1.068 62.398 61.300 0.049 0.000 1.421 380 I CB -0.207 37.764 38.000 -0.049 0.000 1.079 380 I HN 0.468 nan 8.210 nan 0.000 0.431 381 V N 0.020 120.189 119.914 0.425 0.000 2.591 381 V HA -0.103 4.013 4.120 -0.007 0.000 0.249 381 V C 1.686 177.961 176.094 0.302 0.000 1.053 381 V CA 1.897 64.405 62.300 0.347 0.000 1.068 381 V CB -0.992 30.989 31.823 0.265 0.000 0.689 381 V HN 0.680 nan 8.190 nan 0.000 0.462 382 T N -1.946 112.692 114.554 0.140 0.000 3.296 382 T HA 0.181 4.527 4.350 -0.007 0.000 0.285 382 T C 1.213 175.875 174.700 -0.063 0.000 1.014 382 T CA -0.334 61.757 62.100 -0.016 0.000 0.920 382 T CB -0.056 68.665 68.868 -0.245 0.000 1.143 382 T HN 0.598 nan 8.240 nan 0.000 0.522 383 R N -0.047 120.319 120.500 -0.224 0.000 2.280 383 R HA 0.210 4.546 4.340 -0.007 0.000 0.195 383 R C 1.444 177.585 176.300 -0.266 0.000 0.935 383 R CA 0.099 56.086 56.100 -0.188 0.000 1.033 383 R CB -0.545 29.699 30.300 -0.093 0.000 0.964 383 R HN 0.389 nan 8.270 nan 0.000 0.489 384 H N 0.883 120.001 119.070 0.079 0.000 2.372 384 H HA 0.056 4.608 4.556 -0.007 0.000 0.301 384 H C 0.659 176.016 175.328 0.048 0.000 1.065 384 H CA 0.938 57.028 56.048 0.070 0.000 1.364 384 H CB -0.105 29.694 29.762 0.061 0.000 1.406 384 H HN 0.136 nan 8.280 nan 0.000 0.521 385 S N 1.732 117.512 115.700 0.134 0.000 2.549 385 S HA 0.030 4.496 4.470 -0.007 0.000 0.279 385 S C 0.615 175.265 174.600 0.082 0.000 1.321 385 S CA -0.626 57.633 58.200 0.099 0.000 1.054 385 S CB 0.461 63.721 63.200 0.101 0.000 0.899 385 S HN 0.082 nan 8.310 nan 0.000 0.497 386 K N 3.721 124.203 120.400 0.138 0.000 3.006 386 K HA 0.264 4.580 4.320 -0.007 0.000 0.262 386 K C 1.125 177.768 176.600 0.072 0.000 1.289 386 K CA 0.492 56.851 56.287 0.121 0.000 1.245 386 K CB -0.423 32.191 32.500 0.191 0.000 1.614 386 K HN 1.001 nan 8.250 nan 0.000 0.322 387 G N 0.202 108.967 108.800 -0.059 0.000 2.201 387 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.212 387 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.212 387 G C 0.485 175.185 174.900 -0.334 0.000 0.994 387 G CA -0.519 44.428 45.100 -0.256 0.000 0.644 387 G HN 0.395 nan 8.290 nan 0.000 0.508 388 F N 0.933 120.834 119.950 -0.082 0.000 2.727 388 F HA 0.603 5.126 4.527 -0.006 0.000 0.302 388 F C 2.270 178.014 175.800 -0.093 0.000 1.097 388 F CA 1.060 59.000 58.000 -0.100 0.000 1.330 388 F CB 0.472 39.388 39.000 -0.141 0.000 1.084 388 F HN 0.338 nan 8.300 nan 0.000 0.578 389 A N -0.070 122.777 122.820 0.045 0.000 1.969 389 A HA 0.150 4.466 4.320 -0.007 0.000 0.205 389 A C 2.004 179.549 177.584 -0.065 0.000 1.364 389 A CA 0.227 52.261 52.037 -0.004 0.000 0.756 389 A CB -0.433 18.560 19.000 -0.011 0.000 0.988 389 A HN 0.069 nan 8.150 nan 0.000 0.490 390 I N 0.812 121.321 120.570 -0.101 0.000 2.248 390 I HA -0.158 4.008 4.170 -0.007 0.000 0.248 390 I C -0.735 175.329 176.117 -0.088 0.000 1.107 390 I CA 1.673 62.898 61.300 -0.124 0.000 1.373 390 I CB -1.998 35.929 38.000 -0.122 0.000 1.055 390 I HN 0.160 nan 8.210 nan 0.000 0.418 391 P HA -0.044 nan 4.420 nan 0.000 0.218 391 P C 1.954 179.229 177.300 -0.041 0.000 1.149 391 P CA 1.127 64.190 63.100 -0.061 0.000 0.817 391 P CB -0.027 31.630 31.700 -0.072 0.000 0.785 392 C N -1.568 117.709 119.300 -0.037 0.000 2.435 392 C HA -0.048 4.408 4.460 -0.007 0.000 0.279 392 C C 2.669 177.664 174.990 0.008 0.000 1.321 392 C CA 0.517 59.523 59.018 -0.020 0.000 1.752 392 C CB -1.459 26.270 27.740 -0.018 0.000 1.959 392 C HN 0.116 nan 8.230 nan 0.000 0.500 393 V N 1.753 121.668 119.914 0.001 0.000 2.343 393 V HA -0.226 3.890 4.120 -0.007 0.000 0.247 393 V C 2.771 178.880 176.094 0.026 0.000 1.051 393 V CA 2.267 64.585 62.300 0.030 0.000 1.036 393 V CB -1.352 30.431 31.823 -0.067 0.000 0.654 393 V HN 0.584 nan 8.190 nan 0.000 0.451 394 A N 0.165 122.982 122.820 -0.005 0.000 1.908 394 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 394 A C 2.454 180.045 177.584 0.012 0.000 1.181 394 A CA 2.231 54.269 52.037 0.000 0.000 0.627 394 A CB -0.862 18.128 19.000 -0.016 0.000 0.818 394 A HN 0.587 nan 8.150 nan 0.000 0.445 395 A N -0.177 122.646 122.820 0.006 0.000 1.908 395 A HA 0.112 4.428 4.320 -0.007 0.000 0.218 395 A C 2.513 180.107 177.584 0.018 0.000 1.181 395 A CA 2.292 54.334 52.037 0.008 0.000 0.627 395 A CB -1.026 17.972 19.000 -0.004 0.000 0.818 395 A HN 1.094 nan 8.150 nan 0.000 0.445 396 A N -1.272 121.566 122.820 0.030 0.000 1.898 396 A HA -0.060 4.256 4.320 -0.007 0.000 0.216 396 A C 2.157 179.769 177.584 0.047 0.000 1.181 396 A CA 1.836 53.898 52.037 0.042 0.000 0.620 396 A CB -0.430 18.611 19.000 0.068 0.000 0.819 396 A HN 0.414 nan 8.150 nan 0.000 0.442 397 M N -0.406 119.226 119.600 0.053 0.000 2.229 397 M HA -0.051 4.425 4.480 -0.007 0.000 0.264 397 M C 2.454 178.777 176.300 0.039 0.000 1.063 397 M CA 1.338 56.670 55.300 0.052 0.000 1.114 397 M CB -1.381 31.254 32.600 0.058 0.000 1.387 397 M HN 0.494 nan 8.290 nan 0.000 0.420 398 A N -0.009 122.830 122.820 0.032 0.000 1.972 398 A HA -0.114 4.201 4.320 -0.007 0.000 0.219 398 A C 2.129 179.728 177.584 0.024 0.000 1.169 398 A CA 1.227 53.281 52.037 0.028 0.000 0.635 398 A CB -0.790 18.225 19.000 0.024 0.000 0.810 398 A HN 0.491 nan 8.150 nan 0.000 0.446 399 L N -0.132 121.105 121.223 0.022 0.000 2.591 399 L HA 0.054 4.390 4.340 -0.007 0.000 0.228 399 L C 0.585 177.467 176.870 0.020 0.000 1.133 399 L CA -0.120 54.730 54.840 0.017 0.000 0.880 399 L CB -0.067 42.000 42.059 0.013 0.000 1.033 399 L HN 0.366 nan 8.230 nan 0.000 0.450 400 D N 0.596 121.012 120.400 0.026 0.000 2.308 400 D HA 0.135 4.770 4.640 -0.007 0.000 0.251 400 D C 0.504 176.816 176.300 0.020 0.000 1.127 400 D CA 0.098 54.113 54.000 0.026 0.000 0.876 400 D CB 2.114 42.934 40.800 0.035 0.000 1.176 400 D HN 0.100 nan 8.370 nan 0.000 0.446 401 A N 2.503 125.332 122.820 0.016 0.000 2.345 401 A HA 0.416 4.731 4.320 -0.007 0.000 0.225 401 A C 1.146 178.735 177.584 0.009 0.000 1.243 401 A CA 0.500 52.544 52.037 0.011 0.000 0.875 401 A CB 0.222 19.227 19.000 0.009 0.000 0.929 401 A HN 0.754 nan 8.150 nan 0.000 0.502 402 G N -1.077 107.729 108.800 0.009 0.000 2.223 402 G HA2 -0.087 3.868 3.960 -0.007 0.000 0.200 402 G HA3 -0.087 3.868 3.960 -0.007 0.000 0.200 402 G C 0.563 175.463 174.900 0.000 0.000 1.061 402 G CA 0.608 45.710 45.100 0.003 0.000 0.790 402 G HN 0.897 nan 8.290 nan 0.000 0.498 403 T N -2.551 112.008 114.554 0.007 0.000 3.081 403 T HA 0.315 4.660 4.350 -0.007 0.000 0.250 403 T C 0.666 175.371 174.700 0.008 0.000 1.100 403 T CA 0.398 62.503 62.100 0.007 0.000 1.038 403 T CB 0.425 69.301 68.868 0.014 0.000 0.962 403 T HN 0.222 nan 8.240 nan 0.000 0.516 404 Q N 0.595 120.401 119.800 0.010 0.000 2.256 404 Q HA 0.462 4.797 4.340 -0.007 0.000 0.257 404 Q C 0.588 176.570 176.000 -0.029 0.000 0.936 404 Q CA -0.426 55.389 55.803 0.020 0.000 0.903 404 Q CB 1.937 30.705 28.738 0.052 0.000 1.263 404 Q HN 0.247 nan 8.270 nan 0.000 0.440 405 M N 1.877 121.440 119.600 -0.061 0.000 2.156 405 M HA 0.029 4.504 4.480 -0.007 0.000 0.264 405 M C -0.054 175.975 176.300 -0.451 0.000 1.067 405 M CA 1.639 56.781 55.300 -0.263 0.000 1.131 405 M CB 0.206 32.595 32.600 -0.351 0.000 1.368 405 M HN 0.464 nan 8.290 nan 0.000 0.416 406 F N 1.415 121.364 119.950 -0.002 0.000 2.606 406 F HA 0.320 4.843 4.527 -0.007 0.000 0.347 406 F C 0.796 176.596 175.800 0.001 0.000 1.207 406 F CA -0.632 57.365 58.000 -0.005 0.000 1.306 406 F CB -0.885 38.105 39.000 -0.018 0.000 1.657 406 F HN 0.095 nan 8.300 nan 0.000 0.606 407 S N 0.143 115.868 115.700 0.042 0.000 2.681 407 S HA 0.403 4.869 4.470 -0.007 0.000 0.270 407 S C -1.878 172.755 174.600 0.055 0.000 1.209 407 S CA -1.286 56.940 58.200 0.043 0.000 0.988 407 S CB 1.372 64.574 63.200 0.004 0.000 1.006 407 S HN 0.075 nan 8.310 nan 0.000 0.558 408 P HA 0.025 nan 4.420 nan 0.000 0.221 408 P C 0.824 178.157 177.300 0.055 0.000 1.150 408 P CA 0.936 64.074 63.100 0.063 0.000 0.800 408 P CB -0.047 31.687 31.700 0.057 0.000 0.787 409 E N -0.098 120.122 120.200 0.033 0.000 2.110 409 E HA -0.128 4.218 4.350 -0.007 0.000 0.193 409 E C 2.105 178.716 176.600 0.018 0.000 0.988 409 E CA 1.575 57.988 56.400 0.021 0.000 0.804 409 E CB -0.976 28.727 29.700 0.006 0.000 0.745 409 E HN 0.175 nan 8.360 nan 0.000 0.458 410 A N 0.237 123.063 122.820 0.010 0.000 1.898 410 A HA -0.100 4.215 4.320 -0.007 0.000 0.214 410 A C 2.336 179.958 177.584 0.063 0.000 1.183 410 A CA 1.837 53.876 52.037 0.004 0.000 0.622 410 A CB -0.636 18.326 19.000 -0.064 0.000 0.824 410 A HN 0.378 nan 8.150 nan 0.000 0.444 411 T N -5.099 109.513 114.554 0.097 0.000 3.014 411 T HA 0.191 4.536 4.350 -0.007 0.000 0.250 411 T C 0.983 175.776 174.700 0.154 0.000 1.060 411 T CA 1.050 63.229 62.100 0.132 0.000 1.040 411 T CB 0.226 69.170 68.868 0.126 0.000 0.971 411 T HN 0.147 nan 8.240 nan 0.000 0.497 412 S N 0.216 115.991 115.700 0.125 0.000 2.952 412 S HA 0.420 4.886 4.470 -0.007 0.000 0.251 412 S C 1.761 176.384 174.600 0.039 0.000 1.021 412 S CA -0.204 58.068 58.200 0.119 0.000 1.067 412 S CB 0.500 63.830 63.200 0.218 0.000 1.002 412 S HN 0.596 nan 8.310 nan 0.000 0.574 413 G N 1.872 110.695 108.800 0.039 0.000 2.422 413 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.218 413 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.218 413 G C 1.312 176.227 174.900 0.025 0.000 1.146 413 G CA 0.778 45.896 45.100 0.030 0.000 0.769 413 G HN 0.465 nan 8.290 nan 0.000 0.547 414 L N 0.634 121.865 121.223 0.014 0.000 2.072 414 L HA 0.196 4.532 4.340 -0.007 0.000 0.205 414 L C 2.609 179.507 176.870 0.047 0.000 1.079 414 L CA 1.176 56.028 54.840 0.021 0.000 0.752 414 L CB -0.368 41.697 42.059 0.010 0.000 0.906 414 L HN 0.240 nan 8.230 nan 0.000 0.436 415 I N -0.500 120.057 120.570 -0.022 0.000 2.252 415 I HA -0.303 3.862 4.170 -0.007 0.000 0.245 415 I C 2.543 178.726 176.117 0.110 0.000 1.102 415 I CA 1.331 62.617 61.300 -0.022 0.000 1.385 415 I CB -0.392 37.320 38.000 -0.481 0.000 1.064 415 I HN 0.329 nan 8.210 nan 0.000 0.414 416 K N 1.175 121.607 120.400 0.055 0.000 2.020 416 K HA -0.294 4.022 4.320 -0.007 0.000 0.212 416 K C 2.114 178.776 176.600 0.104 0.000 1.050 416 K CA 2.100 58.436 56.287 0.083 0.000 0.929 416 K CB -0.143 32.392 32.500 0.057 0.000 0.714 416 K HN 0.280 nan 8.250 nan 0.000 0.443 417 E N -0.199 120.049 120.200 0.081 0.000 2.077 417 E HA -0.153 4.192 4.350 -0.007 0.000 0.193 417 E C 1.822 178.462 176.600 0.067 0.000 0.989 417 E CA 1.289 57.726 56.400 0.062 0.000 0.800 417 E CB 0.229 29.953 29.700 0.040 0.000 0.746 417 E HN 0.177 nan 8.360 nan 0.000 0.452 418 V N -0.064 119.909 119.914 0.098 0.000 2.331 418 V HA -0.130 3.985 4.120 -0.007 0.000 0.242 418 V C 1.851 177.965 176.094 0.034 0.000 1.034 418 V CA 1.302 63.624 62.300 0.037 0.000 1.027 418 V CB -0.457 31.362 31.823 -0.006 0.000 0.667 418 V HN 0.244 nan 8.190 nan 0.000 0.457 419 F N 1.353 121.342 119.950 0.064 0.000 2.367 419 F HA -0.071 4.451 4.527 -0.007 0.000 0.298 419 F C 2.664 178.578 175.800 0.190 0.000 1.094 419 F CA 1.220 59.326 58.000 0.176 0.000 1.409 419 F CB -0.665 38.392 39.000 0.094 0.000 1.064 419 F HN 0.238 nan 8.300 nan 0.000 0.528 420 S N -0.793 115.058 115.700 0.252 0.000 2.507 420 S HA -0.136 4.330 4.470 -0.007 0.000 0.235 420 S C 1.704 176.358 174.600 0.090 0.000 0.988 420 S CA 0.461 58.760 58.200 0.166 0.000 0.944 420 S CB -0.339 62.931 63.200 0.117 0.000 0.762 420 S HN 0.317 nan 8.310 nan 0.000 0.526 421 Q N 0.975 120.803 119.800 0.048 0.000 2.291 421 Q HA 0.164 4.500 4.340 -0.007 0.000 0.205 421 Q C 0.378 176.329 176.000 -0.082 0.000 0.970 421 Q CA 0.475 56.265 55.803 -0.021 0.000 0.876 421 Q CB -0.452 28.256 28.738 -0.050 0.000 0.935 421 Q HN 0.501 nan 8.270 nan 0.000 0.455 422 V N 3.094 122.930 119.914 -0.131 0.000 2.408 422 V HA 0.009 4.124 4.120 -0.007 0.000 0.267 422 V C 0.855 176.775 176.094 -0.290 0.000 1.047 422 V CA -0.198 61.889 62.300 -0.355 0.000 0.937 422 V CB 1.191 32.510 31.823 -0.839 0.000 0.999 422 V HN 0.091 nan 8.190 nan 0.000 0.472 423 D N 3.277 123.511 120.400 -0.278 0.000 2.149 423 D HA -0.187 4.449 4.640 -0.007 0.000 0.198 423 D C 2.005 178.194 176.300 -0.186 0.000 0.990 423 D CA 1.660 55.559 54.000 -0.167 0.000 0.839 423 D CB 0.207 40.869 40.800 -0.230 0.000 0.948 423 D HN 0.878 nan 8.370 nan 0.000 0.460 424 E N 0.019 119.948 120.200 -0.452 0.000 2.208 424 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 424 E C 1.623 178.278 176.600 0.091 0.000 0.988 424 E CA 0.607 56.834 56.400 -0.288 0.000 0.828 424 E CB -0.397 29.076 29.700 -0.379 0.000 0.763 424 E HN 0.190 nan 8.360 nan 0.000 0.478 425 F N 1.610 121.554 119.950 -0.011 0.000 2.293 425 F HA 0.157 4.680 4.527 -0.007 0.000 0.297 425 F C 2.555 178.394 175.800 0.066 0.000 1.089 425 F CA 0.428 58.455 58.000 0.045 0.000 1.377 425 F CB -0.696 38.356 39.000 0.087 0.000 1.051 425 F HN 0.004 nan 8.300 nan 0.000 0.511 426 R N 0.602 121.246 120.500 0.241 0.000 2.093 426 R HA -0.029 4.307 4.340 -0.007 0.000 0.224 426 R C 0.048 176.442 176.300 0.157 0.000 1.101 426 R CA 1.128 57.334 56.100 0.178 0.000 0.979 426 R CB 0.039 30.418 30.300 0.131 0.000 0.877 426 R HN 0.209 nan 8.270 nan 0.000 0.441 427 E N 0.165 120.484 120.200 0.198 0.000 3.896 427 E HA 0.149 4.495 4.350 -0.007 0.000 0.217 427 E C -2.156 174.580 176.600 0.226 0.000 1.150 427 E CA -1.483 55.025 56.400 0.179 0.000 1.338 427 E CB 1.731 31.529 29.700 0.164 0.000 1.242 427 E HN 0.317 nan 8.360 nan 0.000 0.435 428 P HA -0.123 nan 4.420 nan 0.000 0.229 428 P C 1.375 178.743 177.300 0.114 0.000 1.160 428 P CA 0.417 63.634 63.100 0.194 0.000 0.777 428 P CB 0.475 32.259 31.700 0.140 0.000 0.814 429 L N 0.772 122.031 121.223 0.060 0.000 2.141 429 L HA -0.060 4.276 4.340 -0.007 0.000 0.209 429 L C 2.562 179.412 176.870 -0.034 0.000 1.094 429 L CA 1.867 56.716 54.840 0.014 0.000 0.763 429 L CB -1.034 41.031 42.059 0.011 0.000 0.908 429 L HN -0.196 nan 8.230 nan 0.000 0.437 430 K N -1.367 118.979 120.400 -0.089 0.000 2.002 430 K HA -0.229 4.087 4.320 -0.007 0.000 0.209 430 K C 2.088 178.500 176.600 -0.314 0.000 1.048 430 K CA 2.120 58.248 56.287 -0.266 0.000 0.930 430 K CB -0.467 31.767 32.500 -0.444 0.000 0.714 430 K HN 0.360 nan 8.250 nan 0.000 0.438 431 Y N 0.435 120.728 120.300 -0.010 0.000 2.337 431 Y HA -0.097 4.449 4.550 -0.007 0.000 0.293 431 Y C 2.234 178.124 175.900 -0.017 0.000 1.123 431 Y CA 0.626 58.716 58.100 -0.016 0.000 1.201 431 Y CB -0.119 38.331 38.460 -0.017 0.000 1.011 431 Y HN -0.126 nan 8.280 nan 0.000 0.545 432 V N -1.220 118.756 119.914 0.104 0.000 2.358 432 V HA -0.222 3.894 4.120 -0.007 0.000 0.246 432 V C 2.188 178.285 176.094 0.006 0.000 1.047 432 V CA 1.356 63.686 62.300 0.050 0.000 1.035 432 V CB -0.707 31.138 31.823 0.037 0.000 0.658 432 V HN 0.208 nan 8.190 nan 0.000 0.452 433 V N -0.019 119.882 119.914 -0.021 0.000 2.295 433 V HA -0.287 3.829 4.120 -0.007 0.000 0.246 433 V C 2.430 178.496 176.094 -0.048 0.000 1.049 433 V CA 2.194 64.468 62.300 -0.044 0.000 1.024 433 V CB -0.618 31.167 31.823 -0.063 0.000 0.648 433 V HN 0.617 nan 8.190 nan 0.000 0.447 434 E N 0.178 120.343 120.200 -0.059 0.000 2.058 434 E HA -0.239 4.107 4.350 -0.007 0.000 0.194 434 E C 2.280 178.871 176.600 -0.016 0.000 0.997 434 E CA 1.469 57.840 56.400 -0.049 0.000 0.801 434 E CB -0.356 29.308 29.700 -0.061 0.000 0.746 434 E HN 0.611 nan 8.360 nan 0.000 0.450 435 A N 1.205 124.031 122.820 0.009 0.000 1.969 435 A HA -0.022 4.294 4.320 -0.007 0.000 0.218 435 A C 2.344 179.926 177.584 -0.003 0.000 1.169 435 A CA 1.407 53.452 52.037 0.013 0.000 0.635 435 A CB -0.479 18.538 19.000 0.027 0.000 0.810 435 A HN 0.287 nan 8.150 nan 0.000 0.445 436 A N 0.077 122.892 122.820 -0.009 0.000 1.877 436 A HA 0.145 4.461 4.320 -0.007 0.000 0.216 436 A C 2.497 180.070 177.584 -0.017 0.000 1.186 436 A CA 2.066 54.096 52.037 -0.013 0.000 0.620 436 A CB -1.007 17.983 19.000 -0.017 0.000 0.822 436 A HN 1.029 nan 8.150 nan 0.000 0.443 437 A N -0.309 122.495 122.820 -0.027 0.000 1.933 437 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 437 A C 1.890 179.461 177.584 -0.022 0.000 1.175 437 A CA 1.618 53.636 52.037 -0.031 0.000 0.628 437 A CB -0.534 18.439 19.000 -0.045 0.000 0.814 437 A HN 0.641 nan 8.150 nan 0.000 0.444 438 E N -0.323 119.866 120.200 -0.017 0.000 2.118 438 E HA -0.174 4.172 4.350 -0.007 0.000 0.195 438 E C 1.632 178.227 176.600 -0.009 0.000 0.992 438 E CA 1.533 57.926 56.400 -0.012 0.000 0.804 438 E CB -0.300 29.396 29.700 -0.006 0.000 0.741 438 E HN 0.925 nan 8.360 nan 0.000 0.458 439 I N -1.263 119.302 120.570 -0.008 0.000 3.928 439 I HA 0.100 4.265 4.170 -0.007 0.000 0.335 439 I C 1.754 177.868 176.117 -0.004 0.000 1.325 439 I CA -0.207 61.089 61.300 -0.006 0.000 1.107 439 I CB 0.080 38.076 38.000 -0.006 0.000 1.014 439 I HN -0.110 nan 8.210 nan 0.000 0.400 440 K N 1.477 121.874 120.400 -0.006 0.000 2.160 440 K HA -0.162 4.153 4.320 -0.007 0.000 0.206 440 K C 0.612 177.213 176.600 0.002 0.000 1.047 440 K CA 2.133 58.419 56.287 -0.002 0.000 0.930 440 K CB -0.721 31.775 32.500 -0.007 0.000 0.720 440 K HN 0.424 nan 8.250 nan 0.000 0.450 441 N N 0.725 119.424 118.700 -0.001 0.000 2.279 441 N HA 0.051 4.787 4.740 -0.007 0.000 0.226 441 N C -0.285 175.225 175.510 -0.000 0.000 1.126 441 N CA -0.080 52.970 53.050 0.000 0.000 0.846 441 N CB 0.802 39.288 38.487 -0.002 0.000 1.050 441 N HN 0.349 nan 8.380 nan 0.000 0.502 442 E N -0.237 119.962 120.200 -0.001 0.000 2.583 442 E HA 0.156 4.502 4.350 -0.007 0.000 0.213 442 E C -0.030 176.569 176.600 -0.002 0.000 0.989 442 E CA -0.048 56.351 56.400 -0.002 0.000 0.991 442 E CB 1.109 30.806 29.700 -0.004 0.000 1.040 442 E HN 0.194 nan 8.360 nan 0.000 0.481 443 I N 0.000 120.571 120.570 0.002 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 443 I CA 0.000 61.302 61.300 0.004 0.000 1.566 443 I CB 0.000 38.009 38.000 0.015 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494