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 1mro_1_E 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 0.000 177.525 177.584 -0.098 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 K N -0.790 119.483 120.400 -0.212 0.000 2.062 3 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 3 K C -0.347 175.919 176.600 -0.558 0.000 1.051 3 K CA 1.153 57.161 56.287 -0.465 0.000 0.941 3 K CB -0.038 32.021 32.500 -0.734 0.000 0.719 3 K HN 0.333 nan 8.250 nan 0.000 0.440 4 F N 0.241 120.226 119.950 0.058 0.000 2.556 4 F HA 0.281 4.807 4.527 -0.000 0.000 0.327 4 F C 0.817 176.651 175.800 0.057 0.000 1.059 4 F CA -0.967 57.070 58.000 0.062 0.000 0.953 4 F CB 1.645 40.693 39.000 0.080 0.000 1.227 4 F HN -0.109 nan 8.300 nan 0.000 0.478 5 E N -0.505 119.849 120.200 0.257 0.000 2.472 5 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 5 E C -0.774 175.917 176.600 0.151 0.000 1.033 5 E CA 0.012 56.506 56.400 0.157 0.000 0.886 5 E CB 0.034 29.805 29.700 0.119 0.000 0.944 5 E HN 0.624 nan 8.360 nan 0.000 0.492 6 D N 1.600 122.111 120.400 0.185 0.000 2.414 6 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 6 D C -0.250 176.134 176.300 0.140 0.000 1.129 6 D CA 0.629 54.722 54.000 0.155 0.000 0.885 6 D CB 0.758 41.648 40.800 0.151 0.000 1.198 6 D HN -0.172 nan 8.370 nan 0.000 0.437 7 K N 0.640 121.116 120.400 0.126 0.000 2.422 7 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 7 K C -1.186 175.476 176.600 0.105 0.000 0.933 7 K CA -1.047 55.300 56.287 0.100 0.000 0.798 7 K CB 2.318 34.866 32.500 0.080 0.000 1.238 7 K HN 0.306 nan 8.250 nan 0.000 0.428 8 V N -1.767 118.185 119.914 0.063 0.000 3.001 8 V HA 0.554 4.673 4.120 -0.000 0.000 0.314 8 V C -1.060 175.047 176.094 0.022 0.000 1.099 8 V CA -1.022 61.298 62.300 0.033 0.000 0.989 8 V CB 2.069 33.844 31.823 -0.080 0.000 1.040 8 V HN 0.570 nan 8.190 nan 0.000 0.434 9 D N 2.694 123.125 120.400 0.052 0.000 2.198 9 D HA 0.641 5.280 4.640 -0.000 0.000 0.245 9 D C -0.471 175.876 176.300 0.079 0.000 1.079 9 D CA 0.088 54.119 54.000 0.052 0.000 0.854 9 D CB 1.884 42.768 40.800 0.141 0.000 1.148 9 D HN 0.577 nan 8.370 nan 0.000 0.456 10 L N 2.429 123.619 121.223 -0.056 0.000 2.317 10 L HA 0.438 4.777 4.340 -0.000 0.000 0.281 10 L C -0.701 176.072 176.870 -0.161 0.000 1.024 10 L CA -0.837 53.989 54.840 -0.023 0.000 0.810 10 L CB 0.710 42.734 42.059 -0.058 0.000 1.240 10 L HN 0.280 nan 8.230 nan 0.000 0.427 11 Y N -0.075 120.162 120.300 -0.104 0.000 2.630 11 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 11 Y C 0.059 175.886 175.900 -0.121 0.000 1.051 11 Y CA -1.160 56.863 58.100 -0.128 0.000 1.121 11 Y CB 1.372 39.733 38.460 -0.167 0.000 1.299 11 Y HN 0.620 nan 8.280 nan 0.000 0.498 12 D N -1.389 119.014 120.400 0.006 0.000 2.529 12 D HA 0.117 4.756 4.640 -0.000 0.000 0.273 12 D C 0.114 176.400 176.300 -0.023 0.000 1.197 12 D CA -0.546 53.439 54.000 -0.026 0.000 1.070 12 D CB 0.330 41.094 40.800 -0.059 0.000 1.134 12 D HN 0.551 nan 8.370 nan 0.000 0.590 13 D N -1.603 118.801 120.400 0.007 0.000 2.336 13 D HA -0.045 4.595 4.640 -0.000 0.000 0.229 13 D C 0.734 177.104 176.300 0.117 0.000 1.061 13 D CA 0.001 54.047 54.000 0.077 0.000 0.875 13 D CB -0.005 40.846 40.800 0.084 0.000 0.904 13 D HN 0.117 nan 8.370 nan 0.000 0.525 14 R N -0.403 120.087 120.500 -0.018 0.000 2.397 14 R HA 0.327 4.666 4.340 -0.000 0.000 0.241 14 R C 1.356 177.390 176.300 -0.443 0.000 0.914 14 R CA 0.418 56.503 56.100 -0.025 0.000 1.071 14 R CB 0.135 30.430 30.300 -0.008 0.000 1.116 14 R HN 0.298 nan 8.270 nan 0.000 0.524 15 G N 1.775 110.094 108.800 -0.802 0.000 2.132 15 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 15 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 15 G C -0.268 174.451 174.900 -0.302 0.000 0.989 15 G CA -0.282 44.088 45.100 -1.218 0.000 0.676 15 G HN 0.253 nan 8.290 nan 0.000 0.522 16 N N 0.473 119.102 118.700 -0.119 0.000 2.479 16 N HA 0.389 5.128 4.740 -0.000 0.000 0.285 16 N C 0.275 175.697 175.510 -0.147 0.000 1.075 16 N CA -0.636 52.383 53.050 -0.050 0.000 0.967 16 N CB 1.776 40.210 38.487 -0.088 0.000 1.137 16 N HN 0.191 nan 8.380 nan 0.000 0.472 17 L N 3.019 124.019 121.223 -0.372 0.000 2.462 17 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 17 L C 0.676 177.280 176.870 -0.443 0.000 1.166 17 L CA 0.375 54.710 54.840 -0.842 0.000 0.880 17 L CB 0.765 42.440 42.059 -0.640 0.000 1.142 17 L HN 0.324 nan 8.230 nan 0.000 0.473 18 V N 4.102 123.763 119.914 -0.423 0.000 2.690 18 V HA 0.170 4.290 4.120 -0.000 0.000 0.240 18 V C 0.261 176.235 176.094 -0.200 0.000 1.078 18 V CA 0.441 62.598 62.300 -0.239 0.000 1.102 18 V CB 0.123 31.838 31.823 -0.180 0.000 0.800 18 V HN 0.809 nan 8.190 nan 0.000 0.479 19 E N -0.046 120.024 120.200 -0.217 0.000 2.307 19 E HA 0.310 4.660 4.350 -0.000 0.000 0.280 19 E C -0.860 175.656 176.600 -0.139 0.000 0.900 19 E CA -0.255 56.058 56.400 -0.145 0.000 0.790 19 E CB 1.526 31.166 29.700 -0.100 0.000 1.261 19 E HN 0.354 nan 8.360 nan 0.000 0.405 20 E N 2.628 122.765 120.200 -0.106 0.000 2.283 20 E HA 0.177 4.527 4.350 -0.000 0.000 0.271 20 E C -0.499 176.083 176.600 -0.029 0.000 1.031 20 E CA -0.220 56.139 56.400 -0.069 0.000 0.868 20 E CB 0.617 30.284 29.700 -0.055 0.000 1.094 20 E HN 0.532 nan 8.360 nan 0.000 0.401 21 Q N -0.141 119.658 119.800 -0.001 0.000 2.463 21 Q HA -0.146 4.194 4.340 -0.000 0.000 0.299 21 Q C -1.050 174.959 176.000 0.016 0.000 1.353 21 Q CA 0.422 56.236 55.803 0.018 0.000 0.828 21 Q CB -1.851 26.897 28.738 0.016 0.000 1.157 21 Q HN 0.291 nan 8.270 nan 0.000 0.436 22 V N 1.364 121.285 119.914 0.012 0.000 2.461 22 V HA 0.225 4.344 4.120 -0.000 0.000 0.275 22 V C -1.733 174.383 176.094 0.036 0.000 1.047 22 V CA -1.289 61.019 62.300 0.013 0.000 0.955 22 V CB 1.159 32.980 31.823 -0.004 0.000 0.988 22 V HN 0.107 nan 8.190 nan 0.000 0.471 23 P HA -0.004 nan 4.420 nan 0.000 0.265 23 P C 0.709 178.060 177.300 0.086 0.000 1.193 23 P CA -0.132 63.011 63.100 0.072 0.000 0.765 23 P CB 0.589 32.328 31.700 0.064 0.000 0.823 24 L N 4.561 125.858 121.223 0.125 0.000 2.043 24 L HA -0.218 4.121 4.340 -0.000 0.000 0.212 24 L C 1.656 178.612 176.870 0.144 0.000 1.075 24 L CA 2.045 56.966 54.840 0.134 0.000 0.752 24 L CB -1.062 41.101 42.059 0.172 0.000 0.891 24 L HN 0.390 nan 8.230 nan 0.000 0.432 25 E N -0.787 119.519 120.200 0.178 0.000 2.418 25 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 25 E C 2.039 178.684 176.600 0.075 0.000 1.026 25 E CA 0.590 57.085 56.400 0.158 0.000 0.862 25 E CB -0.199 29.596 29.700 0.159 0.000 0.799 25 E HN 0.647 nan 8.360 nan 0.000 0.518 26 A N 0.529 123.382 122.820 0.056 0.000 2.172 26 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 26 A C 1.836 179.427 177.584 0.012 0.000 1.154 26 A CA 0.716 52.768 52.037 0.025 0.000 0.701 26 A CB -0.132 18.880 19.000 0.020 0.000 0.789 26 A HN 0.185 nan 8.150 nan 0.000 0.465 27 L N -0.779 120.457 121.223 0.021 0.000 2.640 27 L HA 0.127 4.466 4.340 -0.000 0.000 0.230 27 L C 1.156 178.018 176.870 -0.014 0.000 1.123 27 L CA -0.148 54.695 54.840 0.006 0.000 0.900 27 L CB 0.164 42.231 42.059 0.013 0.000 1.146 27 L HN 0.306 nan 8.230 nan 0.000 0.484 28 S N 0.699 116.388 115.700 -0.019 0.000 2.549 28 S HA 0.078 4.548 4.470 -0.000 0.000 0.286 28 S C -1.347 173.114 174.600 -0.232 0.000 1.314 28 S CA -1.072 57.057 58.200 -0.119 0.000 1.062 28 S CB 0.964 64.116 63.200 -0.081 0.000 0.865 28 S HN -0.047 nan 8.310 nan 0.000 0.498 29 P HA -0.098 nan 4.420 nan 0.000 0.217 29 P C 1.003 178.109 177.300 -0.324 0.000 1.148 29 P CA 1.196 64.074 63.100 -0.369 0.000 0.828 29 P CB 0.030 31.434 31.700 -0.492 0.000 0.783 30 L N -2.010 118.966 121.223 -0.412 0.000 2.395 30 L HA -0.023 4.316 4.340 -0.000 0.000 0.218 30 L C 2.253 179.055 176.870 -0.114 0.000 1.130 30 L CA 0.939 55.646 54.840 -0.222 0.000 0.826 30 L CB -0.312 41.641 42.059 -0.178 0.000 0.941 30 L HN -0.048 nan 8.230 nan 0.000 0.451 31 R N -1.373 119.063 120.500 -0.107 0.000 2.276 31 R HA 0.156 4.496 4.340 -0.000 0.000 0.195 31 R C 0.673 176.947 176.300 -0.042 0.000 0.908 31 R CA -0.009 56.060 56.100 -0.053 0.000 1.083 31 R CB -0.326 29.957 30.300 -0.029 0.000 1.182 31 R HN 0.139 nan 8.270 nan 0.000 0.608 32 N N 4.105 122.774 118.700 -0.053 0.000 2.420 32 N HA 0.034 4.774 4.740 -0.000 0.000 0.262 32 N C -1.728 173.767 175.510 -0.026 0.000 1.144 32 N CA -1.166 51.865 53.050 -0.032 0.000 0.952 32 N CB 1.659 40.127 38.487 -0.031 0.000 1.081 32 N HN -0.065 nan 8.380 nan 0.000 0.480 33 P HA -0.060 nan 4.420 nan 0.000 0.223 33 P C 0.784 178.082 177.300 -0.003 0.000 1.151 33 P CA 0.716 63.811 63.100 -0.009 0.000 0.787 33 P CB 0.274 31.973 31.700 -0.003 0.000 0.788 34 A N 0.048 122.875 122.820 0.013 0.000 1.929 34 A HA -0.063 4.256 4.320 -0.000 0.000 0.216 34 A C 2.297 179.893 177.584 0.020 0.000 1.176 34 A CA 0.889 52.944 52.037 0.030 0.000 0.628 34 A CB -1.360 17.689 19.000 0.082 0.000 0.816 34 A HN 0.093 nan 8.150 nan 0.000 0.444 35 I N -0.367 120.206 120.570 0.005 0.000 2.252 35 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 35 I C 2.508 178.613 176.117 -0.019 0.000 1.102 35 I CA 1.749 63.043 61.300 -0.009 0.000 1.385 35 I CB -0.219 37.757 38.000 -0.041 0.000 1.064 35 I HN 0.385 nan 8.210 nan 0.000 0.414 36 K N 0.616 121.000 120.400 -0.027 0.000 2.063 36 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 36 K C 2.342 178.933 176.600 -0.016 0.000 1.048 36 K CA 1.953 58.224 56.287 -0.026 0.000 0.928 36 K CB -0.132 32.352 32.500 -0.026 0.000 0.713 36 K HN 0.120 nan 8.250 nan 0.000 0.442 37 S N 0.308 116.000 115.700 -0.013 0.000 2.383 37 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 37 S C 1.891 176.501 174.600 0.017 0.000 1.026 37 S CA 1.000 59.188 58.200 -0.021 0.000 0.981 37 S CB -0.211 62.959 63.200 -0.050 0.000 0.818 37 S HN 0.354 nan 8.310 nan 0.000 0.472 38 I N 0.829 121.432 120.570 0.054 0.000 2.252 38 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 38 I C 2.250 178.449 176.117 0.135 0.000 1.102 38 I CA 0.871 62.279 61.300 0.179 0.000 1.385 38 I CB -0.332 37.752 38.000 0.140 0.000 1.064 38 I HN 0.183 nan 8.210 nan 0.000 0.414 39 V N 0.317 120.246 119.914 0.026 0.000 2.307 39 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 39 V C 2.362 178.428 176.094 -0.046 0.000 1.045 39 V CA 1.806 64.087 62.300 -0.032 0.000 1.024 39 V CB -0.664 31.131 31.823 -0.046 0.000 0.651 39 V HN 0.466 nan 8.190 nan 0.000 0.449 40 Q N -0.181 119.597 119.800 -0.035 0.000 2.224 40 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 40 Q C 2.336 178.284 176.000 -0.086 0.000 0.970 40 Q CA 1.366 57.118 55.803 -0.085 0.000 0.865 40 Q CB -0.406 28.297 28.738 -0.059 0.000 0.922 40 Q HN 0.734 nan 8.270 nan 0.000 0.445 41 G N 0.976 109.806 108.800 0.049 0.000 2.402 41 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 41 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 41 G C 1.385 176.459 174.900 0.291 0.000 1.162 41 G CA 0.353 45.570 45.100 0.195 0.000 0.777 41 G HN 0.220 nan 8.290 nan 0.000 0.539 42 I N 0.195 120.851 120.570 0.143 0.000 2.394 42 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 42 I C 2.727 178.798 176.117 -0.075 0.000 1.136 42 I CA 0.892 62.151 61.300 -0.069 0.000 1.425 42 I CB -0.049 37.783 38.000 -0.279 0.000 1.079 42 I HN 0.130 nan 8.210 nan 0.000 0.425 43 K N 0.776 121.083 120.400 -0.155 0.000 2.097 43 K HA -0.157 4.162 4.320 -0.000 0.000 0.206 43 K C 1.939 178.354 176.600 -0.307 0.000 1.049 43 K CA 1.224 57.368 56.287 -0.239 0.000 0.933 43 K CB -0.066 32.231 32.500 -0.338 0.000 0.717 43 K HN 0.419 nan 8.250 nan 0.000 0.442 44 R N -0.154 120.140 120.500 -0.344 0.000 2.397 44 R HA 0.129 4.468 4.340 -0.000 0.000 0.241 44 R C -0.306 176.002 176.300 0.013 0.000 0.914 44 R CA 0.035 55.958 56.100 -0.295 0.000 1.071 44 R CB 0.428 30.481 30.300 -0.411 0.000 1.116 44 R HN -0.199 nan 8.270 nan 0.000 0.524 45 T N 1.540 116.124 114.554 0.050 0.000 2.799 45 T HA 0.468 4.818 4.350 -0.000 0.000 0.286 45 T C -0.763 173.976 174.700 0.065 0.000 0.973 45 T CA -0.375 61.729 62.100 0.007 0.000 1.035 45 T CB 2.119 70.951 68.868 -0.060 0.000 0.932 45 T HN -0.056 nan 8.240 nan 0.000 0.469 46 V N 1.918 121.820 119.914 -0.021 0.000 2.709 46 V HA 0.763 4.883 4.120 -0.000 0.000 0.308 46 V C -0.142 175.922 176.094 -0.049 0.000 1.062 46 V CA -1.250 61.081 62.300 0.051 0.000 0.901 46 V CB 1.914 33.772 31.823 0.058 0.000 1.003 46 V HN 1.057 nan 8.190 nan 0.000 0.425 47 A N 3.835 126.680 122.820 0.043 0.000 2.274 47 A HA 0.811 5.131 4.320 -0.000 0.000 0.309 47 A C -0.630 176.910 177.584 -0.073 0.000 1.226 47 A CA -0.447 51.584 52.037 -0.010 0.000 0.853 47 A CB 1.014 20.081 19.000 0.113 0.000 1.146 47 A HN 0.742 nan 8.150 nan 0.000 0.518 48 V N 3.343 123.160 119.914 -0.163 0.000 2.417 48 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 48 V C -0.091 175.890 176.094 -0.187 0.000 1.024 48 V CA -0.807 61.333 62.300 -0.268 0.000 0.861 48 V CB 1.580 33.034 31.823 -0.615 0.000 0.985 48 V HN 0.883 nan 8.190 nan 0.000 0.436 49 N N 4.462 123.082 118.700 -0.134 0.000 2.767 49 N HA 0.313 5.053 4.740 -0.000 0.000 0.238 49 N C 0.804 176.270 175.510 -0.073 0.000 1.083 49 N CA -0.152 52.852 53.050 -0.077 0.000 0.964 49 N CB 0.647 39.110 38.487 -0.040 0.000 1.252 49 N HN 0.669 nan 8.380 nan 0.000 0.512 50 L N 1.017 122.197 121.223 -0.071 0.000 2.131 50 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 50 L C 2.149 179.021 176.870 0.002 0.000 1.092 50 L CA 1.054 55.879 54.840 -0.025 0.000 0.759 50 L CB -0.107 41.960 42.059 0.013 0.000 0.903 50 L HN 0.582 nan 8.230 nan 0.000 0.435 51 E N 0.351 120.550 120.200 -0.002 0.000 2.072 51 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 51 E C 2.190 178.790 176.600 -0.000 0.000 0.985 51 E CA 1.109 57.512 56.400 0.004 0.000 0.801 51 E CB -0.110 29.592 29.700 0.004 0.000 0.750 51 E HN 0.446 nan 8.360 nan 0.000 0.452 52 G N 1.361 110.158 108.800 -0.006 0.000 2.418 52 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 52 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 52 G C 1.596 176.495 174.900 -0.002 0.000 1.158 52 G CA 0.858 45.956 45.100 -0.003 0.000 0.771 52 G HN 0.245 nan 8.290 nan 0.000 0.545 53 I N 0.408 120.976 120.570 -0.005 0.000 2.179 53 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 53 I C 2.659 178.779 176.117 0.004 0.000 1.088 53 I CA 1.570 62.872 61.300 0.004 0.000 1.357 53 I CB -0.223 37.785 38.000 0.012 0.000 1.051 53 I HN 0.292 nan 8.210 nan 0.000 0.409 54 E N 1.105 121.306 120.200 0.003 0.000 2.077 54 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 54 E C 1.905 178.493 176.600 -0.019 0.000 0.989 54 E CA 1.345 57.737 56.400 -0.014 0.000 0.800 54 E CB 0.083 29.778 29.700 -0.009 0.000 0.746 54 E HN 0.429 nan 8.360 nan 0.000 0.452 55 N N 0.430 119.124 118.700 -0.009 0.000 2.216 55 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 55 N C 1.626 177.132 175.510 -0.006 0.000 1.017 55 N CA 1.206 54.251 53.050 -0.008 0.000 0.861 55 N CB -0.429 38.056 38.487 -0.003 0.000 0.986 55 N HN 0.233 nan 8.380 nan 0.000 0.428 56 A N 1.236 124.055 122.820 -0.001 0.000 1.908 56 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 56 A C 2.370 179.953 177.584 -0.001 0.000 1.181 56 A CA 0.985 53.024 52.037 0.003 0.000 0.627 56 A CB -0.736 18.270 19.000 0.009 0.000 0.818 56 A HN 0.210 nan 8.150 nan 0.000 0.445 57 L N -1.051 120.168 121.223 -0.008 0.000 2.027 57 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 57 L C 2.607 179.463 176.870 -0.023 0.000 1.074 57 L CA 1.635 56.466 54.840 -0.015 0.000 0.745 57 L CB -0.395 41.646 42.059 -0.029 0.000 0.898 57 L HN 0.342 nan 8.230 nan 0.000 0.433 58 K N -0.536 119.847 120.400 -0.029 0.000 2.103 58 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 58 K C 1.837 178.426 176.600 -0.018 0.000 1.048 58 K CA 1.958 58.227 56.287 -0.030 0.000 0.930 58 K CB -0.115 32.367 32.500 -0.030 0.000 0.716 58 K HN 0.463 nan 8.250 nan 0.000 0.444 59 T N -3.442 111.105 114.554 -0.011 0.000 3.040 59 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 59 T C 0.878 175.577 174.700 -0.001 0.000 1.058 59 T CA 0.279 62.376 62.100 -0.005 0.000 0.988 59 T CB 0.600 69.467 68.868 -0.002 0.000 0.993 59 T HN 0.161 nan 8.240 nan 0.000 0.519 60 A N 0.997 123.816 122.820 -0.001 0.000 2.847 60 A HA -0.206 4.113 4.320 -0.000 0.000 0.263 60 A C 0.411 178.000 177.584 0.008 0.000 1.391 60 A CA 1.162 53.201 52.037 0.004 0.000 0.866 60 A CB -2.560 16.443 19.000 0.005 0.000 1.057 60 A HN 0.645 nan 8.150 nan 0.000 0.673 61 K N 0.350 120.754 120.400 0.008 0.000 2.184 61 K HA 0.444 4.763 4.320 -0.000 0.000 0.259 61 K C 0.009 176.619 176.600 0.016 0.000 1.119 61 K CA 0.422 56.716 56.287 0.012 0.000 0.991 61 K CB 0.727 33.233 32.500 0.010 0.000 1.522 61 K HN 0.828 nan 8.250 nan 0.000 0.405 62 V N -1.924 118.002 119.914 0.020 0.000 2.962 62 V HA 0.865 4.985 4.120 -0.000 0.000 0.313 62 V C 0.661 176.774 176.094 0.031 0.000 1.099 62 V CA -0.387 61.928 62.300 0.026 0.000 0.971 62 V CB 1.552 33.392 31.823 0.027 0.000 1.028 62 V HN 0.732 nan 8.190 nan 0.000 0.430 63 G N 0.213 109.037 108.800 0.040 0.000 2.141 63 G HA2 0.415 4.375 3.960 -0.000 0.000 0.231 63 G HA3 0.415 4.375 3.960 -0.000 0.000 0.231 63 G C 1.224 176.148 174.900 0.041 0.000 0.984 63 G CA 0.251 45.378 45.100 0.045 0.000 0.660 63 G HN 3.075 nan 8.290 nan 0.000 0.525 64 G N -1.528 107.295 108.800 0.038 0.000 2.355 64 G HA2 0.439 4.399 3.960 -0.000 0.000 0.619 64 G HA3 0.439 4.399 3.960 -0.000 0.000 0.619 64 G C -2.923 171.993 174.900 0.027 0.000 1.337 64 G CA -0.092 45.029 45.100 0.034 0.000 0.993 64 G HN 0.675 nan 8.290 nan 0.000 0.599 65 P HA 0.404 nan 4.420 nan 0.000 0.263 65 P C 0.839 178.150 177.300 0.018 0.000 1.195 65 P CA 1.990 65.103 63.100 0.022 0.000 0.762 65 P CB 1.040 32.753 31.700 0.021 0.000 0.799 66 A N 1.723 124.553 122.820 0.017 0.000 3.396 66 A HA -0.239 4.081 4.320 -0.000 0.000 0.267 66 A C 0.730 178.322 177.584 0.013 0.000 1.139 66 A CA 0.933 52.978 52.037 0.014 0.000 1.115 66 A CB -2.462 16.546 19.000 0.013 0.000 1.133 66 A HN 0.558 nan 8.150 nan 0.000 0.920 67 C N 0.359 119.668 119.300 0.015 0.000 2.593 67 C HA 0.636 5.095 4.460 -0.000 0.000 0.409 67 C C 0.563 175.561 174.990 0.014 0.000 1.304 67 C CA 0.435 59.462 59.018 0.015 0.000 2.007 67 C CB 0.660 28.411 27.740 0.018 0.000 2.614 67 C HN 0.669 nan 8.230 nan 0.000 0.585 68 K N 2.853 123.260 120.400 0.012 0.000 2.557 68 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 68 K C -1.755 174.851 176.600 0.010 0.000 0.933 68 K CA -0.473 55.820 56.287 0.010 0.000 0.820 68 K CB 1.055 33.560 32.500 0.008 0.000 1.330 68 K HN 0.712 nan 8.250 nan 0.000 0.432 69 I N 5.150 125.726 120.570 0.010 0.000 2.371 69 I HA 0.268 4.438 4.170 -0.000 0.000 0.282 69 I C 0.130 176.252 176.117 0.007 0.000 1.031 69 I CA -0.714 60.592 61.300 0.009 0.000 1.180 69 I CB 1.296 39.303 38.000 0.012 0.000 1.336 69 I HN 0.501 nan 8.210 nan 0.000 0.467 70 M N 4.837 124.440 119.600 0.005 0.000 2.252 70 M HA 0.192 4.672 4.480 -0.000 0.000 0.348 70 M C 1.298 177.600 176.300 0.003 0.000 1.334 70 M CA 0.920 56.222 55.300 0.003 0.000 1.071 70 M CB 0.446 33.047 32.600 0.002 0.000 1.763 70 M HN 0.963 nan 8.290 nan 0.000 0.452 71 G N 2.035 110.836 108.800 0.002 0.000 2.194 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 71 G C 0.790 175.692 174.900 0.004 0.000 0.987 71 G CA -0.407 44.694 45.100 0.002 0.000 0.635 71 G HN 0.637 nan 8.290 nan 0.000 0.520 72 R N 0.573 121.077 120.500 0.006 0.000 2.432 72 R HA 0.225 4.565 4.340 -0.000 0.000 0.260 72 R C 0.251 176.555 176.300 0.006 0.000 0.935 72 R CA 0.012 56.119 56.100 0.011 0.000 1.080 72 R CB 0.287 30.595 30.300 0.014 0.000 1.155 72 R HN 0.526 nan 8.270 nan 0.000 0.531 73 E N 1.072 121.273 120.200 0.000 0.000 2.452 73 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 73 E C -0.406 176.187 176.600 -0.013 0.000 0.987 73 E CA 0.649 57.045 56.400 -0.007 0.000 0.926 73 E CB 0.552 30.246 29.700 -0.009 0.000 0.934 73 E HN 0.012 nan 8.360 nan 0.000 0.452 74 L N 2.696 123.904 121.223 -0.025 0.000 2.406 74 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 74 L C -0.836 175.989 176.870 -0.075 0.000 0.980 74 L CA -0.875 53.939 54.840 -0.043 0.000 0.831 74 L CB 1.869 43.903 42.059 -0.041 0.000 1.253 74 L HN 0.500 nan 8.230 nan 0.000 0.406 75 D N 4.787 125.135 120.400 -0.087 0.000 2.456 75 D HA 0.480 5.119 4.640 -0.000 0.000 0.219 75 D C -0.994 175.185 176.300 -0.203 0.000 1.126 75 D CA 0.030 53.964 54.000 -0.111 0.000 0.890 75 D CB 0.497 41.253 40.800 -0.073 0.000 1.025 75 D HN 0.257 nan 8.370 nan 0.000 0.511 76 L N 2.639 123.685 121.223 -0.295 0.000 2.365 76 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 76 L C 0.006 176.593 176.870 -0.472 0.000 1.000 76 L CA -1.076 53.389 54.840 -0.624 0.000 0.819 76 L CB 1.962 43.494 42.059 -0.878 0.000 1.284 76 L HN 0.189 nan 8.230 nan 0.000 0.418 77 D N 2.363 122.494 120.400 -0.449 0.000 2.845 77 D HA 0.200 4.840 4.640 -0.000 0.000 0.235 77 D C 1.033 177.441 176.300 0.179 0.000 1.158 77 D CA 0.202 54.178 54.000 -0.041 0.000 0.990 77 D CB 0.186 41.047 40.800 0.102 0.000 1.094 77 D HN 0.413 nan 8.370 nan 0.000 0.486 78 I N 0.044 120.671 120.570 0.095 0.000 2.163 78 I HA -0.227 3.942 4.170 -0.000 0.000 0.240 78 I C 2.189 178.419 176.117 0.188 0.000 1.081 78 I CA 0.534 61.983 61.300 0.248 0.000 1.353 78 I CB 0.061 38.150 38.000 0.147 0.000 1.054 78 I HN 0.142 nan 8.210 nan 0.000 0.407 79 V N 0.992 120.971 119.914 0.108 0.000 2.427 79 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 79 V C 2.502 178.647 176.094 0.084 0.000 1.051 79 V CA 2.047 64.396 62.300 0.083 0.000 1.048 79 V CB -1.271 30.582 31.823 0.050 0.000 0.666 79 V HN 0.588 nan 8.190 nan 0.000 0.456 80 G N -0.130 108.726 108.800 0.093 0.000 2.471 80 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 80 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 80 G C 1.047 176.004 174.900 0.095 0.000 1.125 80 G CA 0.521 45.673 45.100 0.085 0.000 0.775 80 G HN 0.552 nan 8.290 nan 0.000 0.548 81 N N 0.383 119.163 118.700 0.134 0.000 2.338 81 N HA 0.264 5.004 4.740 -0.000 0.000 0.251 81 N C 1.756 177.308 175.510 0.069 0.000 1.199 81 N CA 0.413 53.516 53.050 0.087 0.000 0.879 81 N CB 1.050 39.582 38.487 0.075 0.000 1.159 81 N HN 0.232 nan 8.380 nan 0.000 0.514 82 A N 0.858 123.728 122.820 0.084 0.000 1.933 82 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 82 A C 2.154 179.777 177.584 0.065 0.000 1.175 82 A CA 1.350 53.443 52.037 0.093 0.000 0.628 82 A CB -0.191 18.862 19.000 0.088 0.000 0.814 82 A HN 0.238 nan 8.150 nan 0.000 0.444 83 E N -0.206 120.016 120.200 0.036 0.000 2.058 83 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 83 E C 2.266 178.860 176.600 -0.010 0.000 0.997 83 E CA 1.561 57.970 56.400 0.015 0.000 0.801 83 E CB -0.277 29.428 29.700 0.007 0.000 0.746 83 E HN 0.520 nan 8.360 nan 0.000 0.450 84 S N -0.869 114.815 115.700 -0.026 0.000 2.368 84 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 84 S C 1.941 176.490 174.600 -0.085 0.000 1.029 84 S CA 1.082 59.245 58.200 -0.062 0.000 0.988 84 S CB -0.295 62.854 63.200 -0.085 0.000 0.838 84 S HN 0.324 nan 8.310 nan 0.000 0.462 85 I N 1.557 122.088 120.570 -0.065 0.000 2.252 85 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 85 I C 2.801 178.832 176.117 -0.144 0.000 1.102 85 I CA 1.133 62.386 61.300 -0.079 0.000 1.385 85 I CB -0.499 37.523 38.000 0.037 0.000 1.064 85 I HN 0.374 nan 8.210 nan 0.000 0.414 86 A N 0.685 123.480 122.820 -0.042 0.000 1.933 86 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 86 A C 2.531 180.034 177.584 -0.136 0.000 1.175 86 A CA 1.770 53.770 52.037 -0.060 0.000 0.628 86 A CB -0.776 18.285 19.000 0.102 0.000 0.814 86 A HN 0.428 nan 8.150 nan 0.000 0.444 87 A N -0.093 122.671 122.820 -0.093 0.000 1.902 87 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 87 A C 2.507 180.016 177.584 -0.126 0.000 1.181 87 A CA 2.046 54.029 52.037 -0.090 0.000 0.623 87 A CB -1.014 17.947 19.000 -0.065 0.000 0.818 87 A HN 1.036 nan 8.150 nan 0.000 0.443 88 A N -0.127 122.602 122.820 -0.153 0.000 1.902 88 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 88 A C 2.502 179.953 177.584 -0.221 0.000 1.181 88 A CA 2.100 54.038 52.037 -0.165 0.000 0.623 88 A CB -1.006 17.896 19.000 -0.162 0.000 0.818 88 A HN 1.052 nan 8.150 nan 0.000 0.443 89 A N -0.286 122.317 122.820 -0.362 0.000 1.902 89 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 89 A C 2.141 179.546 177.584 -0.299 0.000 1.181 89 A CA 1.972 53.703 52.037 -0.510 0.000 0.623 89 A CB -0.459 17.779 19.000 -1.271 0.000 0.818 89 A HN 0.541 nan 8.150 nan 0.000 0.443 90 K N -0.308 119.963 120.400 -0.216 0.000 2.147 90 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 90 K C 1.994 178.543 176.600 -0.085 0.000 1.049 90 K CA 1.599 57.822 56.287 -0.107 0.000 0.936 90 K CB -0.143 32.316 32.500 -0.068 0.000 0.722 90 K HN 0.637 nan 8.250 nan 0.000 0.446 91 E N 0.043 120.185 120.200 -0.097 0.000 2.153 91 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 91 E C 1.821 178.380 176.600 -0.070 0.000 0.988 91 E CA 1.186 57.541 56.400 -0.075 0.000 0.811 91 E CB 0.082 29.736 29.700 -0.077 0.000 0.746 91 E HN 0.369 nan 8.360 nan 0.000 0.466 92 M N -0.350 119.198 119.600 -0.087 0.000 2.394 92 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 92 M C 2.081 178.348 176.300 -0.055 0.000 1.098 92 M CA 0.697 55.954 55.300 -0.071 0.000 1.149 92 M CB 0.143 32.692 32.600 -0.084 0.000 1.369 92 M HN 0.127 nan 8.290 nan 0.000 0.450 93 I N 0.416 120.954 120.570 -0.054 0.000 2.286 93 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 93 I C 1.462 177.570 176.117 -0.014 0.000 1.104 93 I CA 0.527 61.814 61.300 -0.022 0.000 1.397 93 I CB -0.356 37.645 38.000 0.002 0.000 1.072 93 I HN 0.375 nan 8.210 nan 0.000 0.417 94 Q N 0.949 120.737 119.800 -0.020 0.000 2.392 94 Q HA 0.095 4.435 4.340 -0.000 0.000 0.262 94 Q C 0.644 176.633 176.000 -0.018 0.000 1.003 94 Q CA -0.155 55.640 55.803 -0.013 0.000 0.888 94 Q CB 1.529 30.257 28.738 -0.017 0.000 1.260 94 Q HN 0.029 nan 8.270 nan 0.000 0.435 95 V N 1.751 121.657 119.914 -0.012 0.000 2.374 95 V HA -0.011 4.109 4.120 -0.000 0.000 0.241 95 V C 1.119 177.204 176.094 -0.015 0.000 1.034 95 V CA 1.740 64.030 62.300 -0.016 0.000 1.037 95 V CB 0.029 31.844 31.823 -0.012 0.000 0.682 95 V HN 1.059 nan 8.190 nan 0.000 0.463 96 T N -3.416 111.132 114.554 -0.010 0.000 2.916 96 T HA 0.413 4.763 4.350 -0.000 0.000 0.292 96 T C 0.486 175.179 174.700 -0.012 0.000 1.064 96 T CA -0.540 61.554 62.100 -0.011 0.000 1.011 96 T CB 2.387 71.250 68.868 -0.008 0.000 1.152 96 T HN 0.161 nan 8.240 nan 0.000 0.510 97 E N -0.269 119.923 120.200 -0.014 0.000 2.265 97 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 97 E C 0.575 177.167 176.600 -0.013 0.000 0.996 97 E CA 0.726 57.116 56.400 -0.015 0.000 0.832 97 E CB 0.154 29.844 29.700 -0.017 0.000 0.756 97 E HN 0.572 nan 8.360 nan 0.000 0.491 98 D N 0.866 121.260 120.400 -0.010 0.000 2.593 98 D HA -0.009 4.631 4.640 -0.000 0.000 0.241 98 D C -0.600 175.696 176.300 -0.006 0.000 1.257 98 D CA -0.041 53.953 54.000 -0.009 0.000 0.828 98 D CB 0.197 40.992 40.800 -0.009 0.000 1.049 98 D HN 0.176 nan 8.370 nan 0.000 0.490 99 D N -0.673 119.725 120.400 -0.004 0.000 2.511 99 D HA 0.004 4.644 4.640 -0.000 0.000 0.276 99 D C 0.751 177.052 176.300 0.002 0.000 1.220 99 D CA -0.405 53.596 54.000 0.002 0.000 1.077 99 D CB 0.314 41.119 40.800 0.009 0.000 1.126 99 D HN -0.164 nan 8.370 nan 0.000 0.583 100 D N -1.800 118.605 120.400 0.009 0.000 2.434 100 D HA 0.041 4.681 4.640 -0.000 0.000 0.232 100 D C -0.292 176.013 176.300 0.009 0.000 1.166 100 D CA -0.396 53.605 54.000 0.002 0.000 0.830 100 D CB -1.122 39.678 40.800 0.000 0.000 0.960 100 D HN 0.163 nan 8.370 nan 0.000 0.497 101 T N 1.519 116.082 114.554 0.014 0.000 2.888 101 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 101 T C 0.069 174.770 174.700 0.002 0.000 1.001 101 T CA -0.155 61.956 62.100 0.019 0.000 1.147 101 T CB 0.389 69.267 68.868 0.016 0.000 0.931 101 T HN 0.143 nan 8.240 nan 0.000 0.541 102 N N 2.314 121.015 118.700 0.001 0.000 2.346 102 N HA 0.481 5.221 4.740 -0.000 0.000 0.289 102 N C -1.375 174.138 175.510 0.005 0.000 1.027 102 N CA -0.450 52.592 53.050 -0.013 0.000 0.864 102 N CB 2.361 40.822 38.487 -0.042 0.000 1.370 102 N HN 0.263 nan 8.380 nan 0.000 0.481 103 V N 1.480 121.402 119.914 0.013 0.000 2.447 103 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 103 V C -0.252 175.860 176.094 0.029 0.000 1.021 103 V CA -0.663 61.665 62.300 0.046 0.000 0.850 103 V CB 2.018 33.885 31.823 0.073 0.000 1.005 103 V HN 0.617 nan 8.190 nan 0.000 0.426 104 E N 4.790 125.002 120.200 0.020 0.000 2.224 104 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 104 E C -1.312 175.297 176.600 0.015 0.000 0.878 104 E CA -0.726 55.678 56.400 0.006 0.000 0.759 104 E CB 1.819 31.506 29.700 -0.021 0.000 1.164 104 E HN 0.615 nan 8.360 nan 0.000 0.414 105 L N 5.044 126.280 121.223 0.023 0.000 2.380 105 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 105 L C -0.211 176.664 176.870 0.008 0.000 1.138 105 L CA -0.185 54.669 54.840 0.025 0.000 0.832 105 L CB 0.405 42.485 42.059 0.034 0.000 1.124 105 L HN 0.468 nan 8.230 nan 0.000 0.454 106 L N 1.393 122.619 121.223 0.005 0.000 2.350 106 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 106 L C 0.784 177.658 176.870 0.006 0.000 1.015 106 L CA -0.764 54.077 54.840 0.001 0.000 0.821 106 L CB 1.820 43.875 42.059 -0.006 0.000 1.370 106 L HN 0.774 nan 8.230 nan 0.000 0.416 107 G N 0.571 109.375 108.800 0.007 0.000 2.273 107 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.280 107 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.280 107 G C 0.873 175.780 174.900 0.012 0.000 1.047 107 G CA 0.704 45.809 45.100 0.009 0.000 0.869 107 G HN 1.565 nan 8.290 nan 0.000 0.502 108 G N -1.567 107.240 108.800 0.013 0.000 2.179 108 G HA2 0.272 4.231 3.960 -0.000 0.000 0.257 108 G HA3 0.272 4.231 3.960 -0.000 0.000 0.257 108 G C 1.825 176.738 174.900 0.022 0.000 1.010 108 G CA 0.892 46.002 45.100 0.016 0.000 0.736 108 G HN 2.703 nan 8.290 nan 0.000 0.513 109 G N -1.200 107.614 108.800 0.023 0.000 2.179 109 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 109 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 109 G C 1.061 175.980 174.900 0.031 0.000 0.990 109 G CA 1.109 46.229 45.100 0.034 0.000 0.646 109 G HN 0.855 nan 8.290 nan 0.000 0.517 110 K N -0.605 119.807 120.400 0.019 0.000 2.217 110 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 110 K C 1.345 177.943 176.600 -0.003 0.000 1.051 110 K CA 0.743 57.037 56.287 0.012 0.000 0.952 110 K CB 0.072 32.578 32.500 0.009 0.000 0.736 110 K HN 0.276 nan 8.250 nan 0.000 0.453 111 R N -0.944 119.552 120.500 -0.007 0.000 2.867 111 R HA 0.537 4.877 4.340 -0.000 0.000 0.268 111 R C -1.738 174.543 176.300 -0.032 0.000 1.014 111 R CA -0.538 55.545 56.100 -0.029 0.000 0.946 111 R CB 2.116 32.404 30.300 -0.019 0.000 1.208 111 R HN 0.044 nan 8.270 nan 0.000 0.477 112 A N 1.691 124.469 122.820 -0.070 0.000 2.398 112 A HA 0.562 4.882 4.320 -0.000 0.000 0.301 112 A C -1.777 175.761 177.584 -0.077 0.000 1.041 112 A CA -0.622 51.383 52.037 -0.052 0.000 0.711 112 A CB 1.250 20.226 19.000 -0.041 0.000 1.240 112 A HN 0.536 nan 8.150 nan 0.000 0.420 113 L N 3.386 124.574 121.223 -0.058 0.000 2.281 113 L HA 0.682 5.021 4.340 -0.000 0.000 0.285 113 L C -0.927 175.910 176.870 -0.054 0.000 1.074 113 L CA 0.083 54.864 54.840 -0.099 0.000 0.817 113 L CB 1.080 43.071 42.059 -0.114 0.000 1.168 113 L HN 0.407 nan 8.230 nan 0.000 0.434 114 V N 5.475 125.352 119.914 -0.062 0.000 2.487 114 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 114 V C -0.460 175.625 176.094 -0.015 0.000 1.028 114 V CA -0.585 61.722 62.300 0.013 0.000 0.860 114 V CB 1.618 33.495 31.823 0.091 0.000 0.991 114 V HN 0.761 nan 8.190 nan 0.000 0.427 115 Q N 3.322 123.126 119.800 0.005 0.000 2.363 115 Q HA 0.479 4.818 4.340 -0.000 0.000 0.265 115 Q C -0.930 175.116 176.000 0.077 0.000 1.032 115 Q CA -0.597 55.215 55.803 0.015 0.000 0.746 115 Q CB 2.471 31.188 28.738 -0.034 0.000 1.237 115 Q HN 0.608 nan 8.270 nan 0.000 0.475 116 V N 4.944 124.952 119.914 0.156 0.000 2.655 116 V HA 0.105 4.225 4.120 -0.000 0.000 0.300 116 V C -1.745 174.521 176.094 0.287 0.000 1.044 116 V CA -1.129 61.312 62.300 0.234 0.000 1.095 116 V CB 0.186 32.225 31.823 0.360 0.000 0.952 116 V HN 0.612 nan 8.190 nan 0.000 0.485 117 P HA 0.073 nan 4.420 nan 0.000 0.266 117 P C 0.589 178.051 177.300 0.269 0.000 1.195 117 P CA 0.173 63.366 63.100 0.156 0.000 0.768 117 P CB 0.714 32.459 31.700 0.076 0.000 0.838 118 S N 2.397 118.233 115.700 0.226 0.000 2.442 118 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 118 S C 2.010 176.756 174.600 0.242 0.000 1.007 118 S CA 1.317 59.695 58.200 0.296 0.000 0.965 118 S CB -0.634 62.637 63.200 0.118 0.000 0.773 118 S HN 0.643 nan 8.310 nan 0.000 0.504 119 A N 2.065 124.960 122.820 0.125 0.000 1.940 119 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 119 A C 2.124 179.713 177.584 0.008 0.000 1.176 119 A CA 1.300 53.372 52.037 0.058 0.000 0.631 119 A CB -0.431 18.585 19.000 0.027 0.000 0.814 119 A HN 0.435 nan 8.150 nan 0.000 0.446 120 R N -1.907 118.558 120.500 -0.058 0.000 2.148 120 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 120 R C 1.371 177.425 176.300 -0.410 0.000 1.103 120 R CA 1.394 57.334 56.100 -0.266 0.000 0.983 120 R CB -0.313 29.739 30.300 -0.413 0.000 0.874 120 R HN 0.618 nan 8.270 nan 0.000 0.451 121 F N 0.338 120.307 119.950 0.031 0.000 2.569 121 F HA 0.025 4.552 4.527 -0.000 0.000 0.295 121 F C 1.639 177.458 175.800 0.033 0.000 1.115 121 F CA 0.412 58.436 58.000 0.040 0.000 1.450 121 F CB 0.088 39.121 39.000 0.054 0.000 1.107 121 F HN -0.127 nan 8.300 nan 0.000 0.563 122 D N -0.443 120.040 120.400 0.138 0.000 2.264 122 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 122 D C 1.664 177.991 176.300 0.046 0.000 0.966 122 D CA 0.934 54.987 54.000 0.089 0.000 0.864 122 D CB 0.182 41.022 40.800 0.067 0.000 0.933 122 D HN 0.176 nan 8.370 nan 0.000 0.499 123 V N -0.236 119.685 119.914 0.011 0.000 2.988 123 V HA 0.506 4.626 4.120 -0.000 0.000 0.356 123 V C -0.399 175.680 176.094 -0.025 0.000 1.380 123 V CA -0.181 62.115 62.300 -0.007 0.000 1.184 123 V CB 0.057 31.867 31.823 -0.021 0.000 1.204 123 V HN 0.055 nan 8.190 nan 0.000 0.530 124 A N -0.321 122.492 122.820 -0.011 0.000 2.356 124 A HA 0.871 5.191 4.320 -0.000 0.000 0.323 124 A C 1.054 178.660 177.584 0.036 0.000 1.119 124 A CA 0.193 52.219 52.037 -0.017 0.000 0.790 124 A CB 1.887 20.846 19.000 -0.069 0.000 1.273 124 A HN 0.667 nan 8.150 nan 0.000 0.452 125 A N 0.916 123.749 122.820 0.021 0.000 1.930 125 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 125 A C 1.040 178.662 177.584 0.063 0.000 1.176 125 A CA 1.965 54.022 52.037 0.034 0.000 0.632 125 A CB -0.312 18.694 19.000 0.011 0.000 0.819 125 A HN 0.943 nan 8.150 nan 0.000 0.445 126 E N -2.889 117.344 120.200 0.054 0.000 4.039 126 E HA 0.451 4.800 4.350 -0.000 0.000 0.144 126 E C 0.359 177.095 176.600 0.226 0.000 1.036 126 E CA 0.024 56.478 56.400 0.091 0.000 0.882 126 E CB -0.128 29.500 29.700 -0.119 0.000 1.874 126 E HN 0.375 nan 8.360 nan 0.000 0.392 127 Y N -1.909 118.510 120.300 0.197 0.000 2.563 127 Y HA 0.569 5.119 4.550 -0.000 0.000 0.250 127 Y C 1.295 177.378 175.900 0.304 0.000 1.126 127 Y CA -0.292 57.991 58.100 0.305 0.000 1.231 127 Y CB 0.323 38.872 38.460 0.148 0.000 1.288 127 Y HN 0.179 nan 8.280 nan 0.000 0.537 128 S N 0.999 116.658 115.700 -0.067 0.000 2.507 128 S HA -0.033 4.436 4.470 -0.000 0.000 0.235 128 S C 2.179 176.830 174.600 0.085 0.000 0.988 128 S CA 0.912 59.115 58.200 0.005 0.000 0.944 128 S CB -0.273 62.856 63.200 -0.118 0.000 0.762 128 S HN 0.679 nan 8.310 nan 0.000 0.526 129 A N 1.666 124.528 122.820 0.070 0.000 1.978 129 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 129 A C 2.310 179.942 177.584 0.081 0.000 1.170 129 A CA 1.603 53.615 52.037 -0.042 0.000 0.636 129 A CB -0.918 17.870 19.000 -0.353 0.000 0.810 129 A HN 0.525 nan 8.150 nan 0.000 0.448 130 A N 0.503 123.529 122.820 0.344 0.000 1.845 130 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 130 A C 0.482 178.174 177.584 0.180 0.000 1.195 130 A CA 1.765 54.026 52.037 0.373 0.000 0.616 130 A CB -1.529 17.729 19.000 0.429 0.000 0.832 130 A HN 0.507 nan 8.150 nan 0.000 0.443 131 P HA -0.081 nan 4.420 nan 0.000 0.217 131 P C 1.570 178.819 177.300 -0.085 0.000 1.151 131 P CA 0.914 64.018 63.100 0.006 0.000 0.828 131 P CB -0.146 31.548 31.700 -0.010 0.000 0.788 132 L N -0.854 120.333 121.223 -0.061 0.000 2.072 132 L HA -0.079 4.260 4.340 -0.000 0.000 0.205 132 L C 2.729 179.581 176.870 -0.030 0.000 1.079 132 L CA 1.030 55.820 54.840 -0.083 0.000 0.752 132 L CB -0.979 41.050 42.059 -0.050 0.000 0.906 132 L HN -0.190 nan 8.230 nan 0.000 0.436 133 V N -0.557 119.354 119.914 -0.005 0.000 2.358 133 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 133 V C 2.553 178.675 176.094 0.048 0.000 1.047 133 V CA 2.271 64.574 62.300 0.006 0.000 1.035 133 V CB -0.659 31.158 31.823 -0.010 0.000 0.658 133 V HN 0.464 nan 8.190 nan 0.000 0.452 134 T N 0.399 115.003 114.554 0.084 0.000 2.746 134 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 134 T C 2.078 176.904 174.700 0.210 0.000 1.039 134 T CA 1.618 63.823 62.100 0.175 0.000 1.142 134 T CB -0.420 68.534 68.868 0.142 0.000 0.866 134 T HN 0.563 nan 8.240 nan 0.000 0.444 135 A N 0.861 123.721 122.820 0.067 0.000 1.877 135 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 135 A C 2.537 180.171 177.584 0.083 0.000 1.186 135 A CA 2.322 54.381 52.037 0.037 0.000 0.620 135 A CB -1.325 17.620 19.000 -0.092 0.000 0.822 135 A HN 0.463 nan 8.150 nan 0.000 0.443 136 T N -0.858 113.724 114.554 0.046 0.000 2.904 136 T HA 0.099 4.448 4.350 -0.000 0.000 0.267 136 T C 1.925 176.645 174.700 0.033 0.000 1.059 136 T CA 1.642 63.764 62.100 0.037 0.000 1.137 136 T CB -0.427 68.450 68.868 0.015 0.000 0.879 136 T HN 0.519 nan 8.240 nan 0.000 0.467 137 A N -0.057 122.784 122.820 0.034 0.000 1.898 137 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 137 A C 1.925 179.439 177.584 -0.116 0.000 1.181 137 A CA 1.210 53.216 52.037 -0.052 0.000 0.620 137 A CB -0.896 18.056 19.000 -0.080 0.000 0.819 137 A HN 0.578 nan 8.150 nan 0.000 0.442 138 F N -0.640 119.305 119.950 -0.009 0.000 2.293 138 F HA -0.058 4.468 4.527 -0.001 0.000 0.297 138 F C 2.384 178.192 175.800 0.013 0.000 1.089 138 F CA 1.148 59.149 58.000 0.001 0.000 1.377 138 F CB -0.178 38.823 39.000 0.002 0.000 1.051 138 F HN 0.016 nan 8.300 nan 0.000 0.511 139 V N -0.162 119.852 119.914 0.166 0.000 2.295 139 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 139 V C 2.197 178.328 176.094 0.061 0.000 1.049 139 V CA 1.984 64.347 62.300 0.104 0.000 1.024 139 V CB -0.674 31.192 31.823 0.072 0.000 0.648 139 V HN 0.352 nan 8.190 nan 0.000 0.447 140 Q N -0.497 119.316 119.800 0.023 0.000 2.119 140 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 140 Q C 2.410 178.392 176.000 -0.030 0.000 0.972 140 Q CA 1.586 57.384 55.803 -0.008 0.000 0.847 140 Q CB -0.371 28.350 28.738 -0.029 0.000 0.903 140 Q HN 0.678 nan 8.270 nan 0.000 0.433 141 A N 0.877 123.658 122.820 -0.065 0.000 1.933 141 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 141 A C 2.008 179.564 177.584 -0.047 0.000 1.175 141 A CA 1.084 53.057 52.037 -0.107 0.000 0.628 141 A CB -0.536 18.327 19.000 -0.228 0.000 0.814 141 A HN 0.287 nan 8.150 nan 0.000 0.444 142 I N -0.482 120.119 120.570 0.052 0.000 2.202 142 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 142 I C 2.280 178.505 176.117 0.181 0.000 1.091 142 I CA 1.182 62.582 61.300 0.167 0.000 1.368 142 I CB -0.294 37.849 38.000 0.238 0.000 1.058 142 I HN 0.290 nan 8.210 nan 0.000 0.410 143 I N 0.992 121.630 120.570 0.112 0.000 2.208 143 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 143 I C 2.109 178.253 176.117 0.044 0.000 1.097 143 I CA 1.382 62.737 61.300 0.093 0.000 1.363 143 I CB -0.520 37.509 38.000 0.048 0.000 1.051 143 I HN 0.314 nan 8.210 nan 0.000 0.413 144 N N 0.424 119.116 118.700 -0.014 0.000 2.244 144 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 144 N C 1.784 177.223 175.510 -0.118 0.000 1.016 144 N CA 1.011 54.027 53.050 -0.056 0.000 0.866 144 N CB -0.276 38.169 38.487 -0.071 0.000 0.980 144 N HN 0.344 nan 8.380 nan 0.000 0.430 145 E N -0.054 120.018 120.200 -0.214 0.000 2.072 145 E HA -0.028 4.321 4.350 -0.000 0.000 0.191 145 E C 0.476 176.718 176.600 -0.596 0.000 0.985 145 E CA 1.140 57.248 56.400 -0.487 0.000 0.801 145 E CB -0.093 29.143 29.700 -0.774 0.000 0.750 145 E HN 0.324 nan 8.360 nan 0.000 0.452 146 F N -0.009 119.943 119.950 0.003 0.000 2.653 146 F HA 0.255 4.782 4.527 -0.001 0.000 0.304 146 F C 0.205 176.010 175.800 0.007 0.000 1.092 146 F CA -0.011 57.994 58.000 0.008 0.000 1.279 146 F CB 0.213 39.221 39.000 0.013 0.000 1.044 146 F HN -0.146 nan 8.300 nan 0.000 0.564 147 D N 1.371 121.828 120.400 0.095 0.000 2.697 147 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 147 D C -0.372 175.983 176.300 0.091 0.000 1.167 147 D CA 0.176 54.217 54.000 0.067 0.000 0.656 147 D CB -0.858 39.970 40.800 0.047 0.000 1.025 147 D HN -0.011 nan 8.370 nan 0.000 0.419 148 V N 1.182 121.163 119.914 0.113 0.000 2.599 148 V HA 0.114 4.233 4.120 -0.000 0.000 0.300 148 V C 1.394 177.519 176.094 0.052 0.000 1.034 148 V CA 0.266 62.623 62.300 0.095 0.000 1.115 148 V CB 1.046 32.930 31.823 0.102 0.000 0.934 148 V HN 0.536 nan 8.190 nan 0.000 0.485 149 S N 5.331 121.065 115.700 0.058 0.000 2.584 149 S HA 0.120 4.590 4.470 -0.000 0.000 0.270 149 S C 1.227 175.790 174.600 -0.062 0.000 1.346 149 S CA 0.023 58.240 58.200 0.030 0.000 1.018 149 S CB 0.507 63.797 63.200 0.149 0.000 0.899 149 S HN 0.800 nan 8.310 nan 0.000 0.542 150 M N 1.309 120.770 119.600 -0.231 0.000 2.195 150 M HA -0.160 4.319 4.480 -0.000 0.000 0.260 150 M C 0.880 176.977 176.300 -0.338 0.000 1.066 150 M CA 1.805 56.896 55.300 -0.348 0.000 1.089 150 M CB -0.389 31.883 32.600 -0.546 0.000 1.377 150 M HN 0.894 nan 8.290 nan 0.000 0.411 151 Y N -0.146 120.163 120.300 0.014 0.000 2.439 151 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 151 Y C 1.775 177.683 175.900 0.012 0.000 1.130 151 Y CA 0.823 58.930 58.100 0.011 0.000 1.254 151 Y CB -0.291 38.175 38.460 0.009 0.000 1.000 151 Y HN 0.322 nan 8.280 nan 0.000 0.554 152 D N -1.295 119.175 120.400 0.117 0.000 2.417 152 D HA 0.185 4.825 4.640 -0.000 0.000 0.207 152 D C 2.074 178.402 176.300 0.048 0.000 1.075 152 D CA 0.677 54.726 54.000 0.082 0.000 0.851 152 D CB -0.067 40.781 40.800 0.079 0.000 0.976 152 D HN 0.215 nan 8.370 nan 0.000 0.505 153 A N 1.857 124.694 122.820 0.028 0.000 1.978 153 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 153 A C 1.858 179.458 177.584 0.027 0.000 1.170 153 A CA 1.805 53.857 52.037 0.024 0.000 0.636 153 A CB -0.973 18.029 19.000 0.003 0.000 0.810 153 A HN 0.428 nan 8.150 nan 0.000 0.448 154 N N -0.959 117.756 118.700 0.024 0.000 2.364 154 N HA -0.168 4.571 4.740 -0.000 0.000 0.183 154 N C 1.436 176.965 175.510 0.032 0.000 1.022 154 N CA 1.658 54.724 53.050 0.027 0.000 0.883 154 N CB -0.335 38.167 38.487 0.025 0.000 0.965 154 N HN 0.294 nan 8.380 nan 0.000 0.438 155 M N 0.390 120.010 119.600 0.033 0.000 2.175 155 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 155 M C 1.873 178.193 176.300 0.033 0.000 1.063 155 M CA 0.701 56.019 55.300 0.031 0.000 1.119 155 M CB -0.719 31.897 32.600 0.027 0.000 1.377 155 M HN 0.131 nan 8.290 nan 0.000 0.415 156 V N 0.507 120.444 119.914 0.038 0.000 2.343 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 156 V C 2.477 178.600 176.094 0.049 0.000 1.051 156 V CA 1.810 64.138 62.300 0.048 0.000 1.036 156 V CB -0.877 30.984 31.823 0.063 0.000 0.654 156 V HN 0.365 nan 8.190 nan 0.000 0.451 157 K N 1.613 122.041 120.400 0.046 0.000 2.026 157 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 157 K C 2.033 178.663 176.600 0.050 0.000 1.048 157 K CA 2.013 58.329 56.287 0.048 0.000 0.929 157 K CB -0.822 31.705 32.500 0.046 0.000 0.713 157 K HN 0.359 nan 8.250 nan 0.000 0.439 158 A N 0.489 123.337 122.820 0.047 0.000 1.933 158 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 158 A C 2.374 179.984 177.584 0.044 0.000 1.175 158 A CA 1.937 54.003 52.037 0.049 0.000 0.628 158 A CB -1.016 18.008 19.000 0.041 0.000 0.814 158 A HN 0.456 nan 8.150 nan 0.000 0.444 159 A N -0.788 122.054 122.820 0.036 0.000 1.969 159 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 159 A C 2.152 179.750 177.584 0.024 0.000 1.169 159 A CA 1.757 53.811 52.037 0.028 0.000 0.635 159 A CB -0.536 18.478 19.000 0.024 0.000 0.810 159 A HN 0.357 nan 8.150 nan 0.000 0.445 160 V N -1.595 118.334 119.914 0.026 0.000 2.426 160 V HA -0.004 4.116 4.120 -0.000 0.000 0.242 160 V C 2.024 178.111 176.094 -0.012 0.000 1.036 160 V CA 1.632 63.936 62.300 0.006 0.000 1.044 160 V CB -0.128 31.707 31.823 0.021 0.000 0.688 160 V HN 0.471 nan 8.190 nan 0.000 0.462 161 L N -0.715 120.514 121.223 0.009 0.000 2.766 161 L HA 0.597 4.936 4.340 -0.000 0.000 0.242 161 L C 0.983 177.920 176.870 0.112 0.000 1.136 161 L CA 1.185 56.025 54.840 -0.001 0.000 0.933 161 L CB 0.187 42.232 42.059 -0.024 0.000 1.241 161 L HN 0.446 nan 8.230 nan 0.000 0.522 162 G N 0.366 109.227 108.800 0.100 0.000 2.498 162 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.245 162 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.245 162 G C 0.758 175.737 174.900 0.130 0.000 1.204 162 G CA 0.241 45.411 45.100 0.116 0.000 0.933 162 G HN 0.217 nan 8.290 nan 0.000 0.574 163 R N -0.447 120.134 120.500 0.136 0.000 2.310 163 R HA 0.182 4.522 4.340 -0.000 0.000 0.202 163 R C 0.743 177.114 176.300 0.119 0.000 0.933 163 R CA -0.031 56.130 56.100 0.101 0.000 1.054 163 R CB -0.287 30.054 30.300 0.069 0.000 0.985 163 R HN 0.492 nan 8.270 nan 0.000 0.489 164 Y N 2.235 122.596 120.300 0.101 0.000 2.620 164 Y HA 0.053 4.602 4.550 -0.000 0.000 0.330 164 Y C -1.670 174.280 175.900 0.083 0.000 1.186 164 Y CA -1.608 56.563 58.100 0.118 0.000 1.467 164 Y CB 1.093 39.708 38.460 0.259 0.000 1.262 164 Y HN 0.041 nan 8.280 nan 0.000 0.550 165 P HA -0.005 nan 4.420 nan 0.000 0.275 165 P C 0.556 177.632 177.300 -0.372 0.000 1.310 165 P CA 0.238 62.728 63.100 -1.016 0.000 0.904 165 P CB 0.690 31.788 31.700 -1.004 0.000 1.381 166 Q N 2.355 122.044 119.800 -0.184 0.000 2.050 166 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 166 Q C 0.798 176.768 176.000 -0.051 0.000 0.980 166 Q CA 1.445 57.194 55.803 -0.090 0.000 0.840 166 Q CB -0.982 27.728 28.738 -0.047 0.000 0.898 166 Q HN 0.280 nan 8.270 nan 0.000 0.424 167 S N -1.135 114.560 115.700 -0.009 0.000 2.584 167 S HA 0.274 4.744 4.470 -0.000 0.000 0.273 167 S C 1.131 175.779 174.600 0.079 0.000 1.311 167 S CA -0.344 57.876 58.200 0.033 0.000 1.034 167 S CB 1.658 64.895 63.200 0.063 0.000 0.939 167 S HN 0.093 nan 8.310 nan 0.000 0.513 168 V N 1.450 121.401 119.914 0.061 0.000 2.453 168 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 168 V C 1.289 177.429 176.094 0.076 0.000 1.048 168 V CA 1.479 63.834 62.300 0.092 0.000 1.049 168 V CB -0.992 30.841 31.823 0.016 0.000 0.672 168 V HN 0.839 nan 8.190 nan 0.000 0.457 169 E N -1.087 119.109 120.200 -0.006 0.000 2.312 169 E HA 0.236 4.586 4.350 -0.000 0.000 0.259 169 E C -1.014 175.571 176.600 -0.026 0.000 1.122 169 E CA -0.714 55.590 56.400 -0.160 0.000 0.922 169 E CB 0.438 30.075 29.700 -0.106 0.000 1.109 169 E HN 0.319 nan 8.360 nan 0.000 0.442 170 Y N 1.140 121.466 120.300 0.042 0.000 2.724 170 Y HA 0.110 4.660 4.550 -0.000 0.000 0.354 170 Y C 0.330 176.266 175.900 0.059 0.000 1.270 170 Y CA -0.200 57.932 58.100 0.052 0.000 1.902 170 Y CB -0.703 37.748 38.460 -0.015 0.000 1.981 170 Y HN 0.260 nan 8.280 nan 0.000 0.428 171 M N 2.053 121.766 119.600 0.187 0.000 2.292 171 M HA 0.351 4.831 4.480 -0.000 0.000 0.342 171 M C 1.047 177.408 176.300 0.103 0.000 1.538 171 M CA 0.959 56.325 55.300 0.111 0.000 1.163 171 M CB -0.112 32.535 32.600 0.080 0.000 1.823 171 M HN 0.846 nan 8.290 nan 0.000 0.462 172 G N 3.059 111.910 108.800 0.085 0.000 2.141 172 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.231 172 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.231 172 G C 0.077 175.018 174.900 0.068 0.000 0.984 172 G CA 0.011 45.152 45.100 0.067 0.000 0.660 172 G HN 1.110 nan 8.290 nan 0.000 0.525 173 A N -0.204 122.670 122.820 0.089 0.000 2.425 173 A HA 0.604 4.924 4.320 -0.000 0.000 0.242 173 A C 0.955 178.558 177.584 0.033 0.000 1.077 173 A CA 0.391 52.467 52.037 0.065 0.000 0.781 173 A CB 0.242 19.294 19.000 0.088 0.000 1.020 173 A HN 0.315 nan 8.150 nan 0.000 0.494 174 N N 0.237 118.938 118.700 0.002 0.000 2.328 174 N HA 0.225 4.965 4.740 -0.000 0.000 0.247 174 N C -0.478 175.003 175.510 -0.049 0.000 1.165 174 N CA 0.215 53.255 53.050 -0.016 0.000 0.873 174 N CB 0.158 38.633 38.487 -0.020 0.000 1.125 174 N HN 0.751 nan 8.380 nan 0.000 0.513 175 I N -2.710 117.833 120.570 -0.044 0.000 2.846 175 I HA 0.912 5.082 4.170 -0.000 0.000 0.307 175 I C -0.927 175.192 176.117 0.005 0.000 1.053 175 I CA -1.172 60.095 61.300 -0.055 0.000 1.050 175 I CB 2.324 40.265 38.000 -0.098 0.000 1.239 175 I HN -0.231 nan 8.210 nan 0.000 0.439 176 A N 2.473 125.312 122.820 0.031 0.000 2.515 176 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 176 A C -0.511 177.143 177.584 0.117 0.000 1.059 176 A CA -0.340 51.731 52.037 0.057 0.000 0.698 176 A CB 1.761 20.770 19.000 0.015 0.000 1.289 176 A HN 0.954 nan 8.150 nan 0.000 0.404 177 T N -1.181 113.417 114.554 0.073 0.000 2.901 177 T HA 0.559 4.909 4.350 -0.000 0.000 0.293 177 T C 0.836 175.418 174.700 -0.197 0.000 1.084 177 T CA -0.621 61.531 62.100 0.085 0.000 1.008 177 T CB 1.333 70.291 68.868 0.149 0.000 1.170 177 T HN 0.428 nan 8.240 nan 0.000 0.509 178 M N 0.222 119.573 119.600 -0.414 0.000 2.349 178 M HA 0.233 4.713 4.480 -0.000 0.000 0.266 178 M C 0.250 176.436 176.300 -0.190 0.000 1.076 178 M CA 0.860 55.871 55.300 -0.481 0.000 1.126 178 M CB -0.160 32.005 32.600 -0.726 0.000 1.392 178 M HN 0.450 nan 8.290 nan 0.000 0.440 179 L N 0.170 121.299 121.223 -0.158 0.000 2.421 179 L HA 0.198 4.537 4.340 -0.000 0.000 0.263 179 L C 0.035 176.905 176.870 0.001 0.000 1.122 179 L CA -0.475 54.278 54.840 -0.144 0.000 0.804 179 L CB 0.486 42.338 42.059 -0.344 0.000 1.150 179 L HN -0.030 nan 8.230 nan 0.000 0.457 180 D N 0.359 120.777 120.400 0.030 0.000 2.442 180 D HA 0.397 5.037 4.640 -0.000 0.000 0.254 180 D C -0.386 176.022 176.300 0.180 0.000 1.069 180 D CA -0.614 53.431 54.000 0.076 0.000 1.017 180 D CB 1.612 42.420 40.800 0.014 0.000 1.172 180 D HN 0.356 nan 8.370 nan 0.000 0.561 181 I N -1.045 119.555 120.570 0.050 0.000 2.754 181 I HA 0.202 4.371 4.170 -0.000 0.000 0.285 181 I C -1.520 174.623 176.117 0.043 0.000 1.166 181 I CA -1.128 60.167 61.300 -0.007 0.000 1.417 181 I CB 0.539 38.404 38.000 -0.226 0.000 1.382 181 I HN 0.169 nan 8.210 nan 0.000 0.588 182 P HA -0.155 nan 4.420 nan 0.000 0.222 182 P C 1.106 178.407 177.300 0.002 0.000 1.147 182 P CA 1.328 64.441 63.100 0.023 0.000 0.790 182 P CB 0.149 31.777 31.700 -0.120 0.000 0.780 183 Q N 0.225 120.004 119.800 -0.035 0.000 2.291 183 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 183 Q C 1.868 177.843 176.000 -0.041 0.000 0.970 183 Q CA 1.295 57.076 55.803 -0.038 0.000 0.876 183 Q CB -0.494 28.216 28.738 -0.046 0.000 0.935 183 Q HN 0.326 nan 8.270 nan 0.000 0.455 184 K N -0.385 119.992 120.400 -0.038 0.000 2.444 184 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 184 K C -0.528 176.038 176.600 -0.056 0.000 1.024 184 K CA -0.239 56.014 56.287 -0.056 0.000 1.077 184 K CB 0.278 32.741 32.500 -0.062 0.000 0.833 184 K HN 0.059 nan 8.250 nan 0.000 0.517 185 L N 2.027 123.236 121.223 -0.024 0.000 2.499 185 L HA -0.070 4.269 4.340 -0.000 0.000 0.273 185 L C 1.524 178.304 176.870 -0.149 0.000 1.195 185 L CA 0.805 55.627 54.840 -0.030 0.000 0.882 185 L CB 0.448 42.532 42.059 0.042 0.000 1.133 185 L HN 0.088 nan 8.230 nan 0.000 0.483 186 E N 2.020 122.036 120.200 -0.306 0.000 2.204 186 E HA 0.033 4.382 4.350 -0.000 0.000 0.194 186 E C 0.692 176.989 176.600 -0.505 0.000 0.989 186 E CA 0.864 56.992 56.400 -0.453 0.000 0.824 186 E CB 0.335 29.657 29.700 -0.630 0.000 0.756 186 E HN 0.787 nan 8.360 nan 0.000 0.477 187 G N 0.684 109.140 108.800 -0.573 0.000 2.660 187 G HA2 0.411 4.371 3.960 -0.000 0.000 0.290 187 G HA3 0.411 4.371 3.960 -0.000 0.000 0.290 187 G C -3.041 171.882 174.900 0.039 0.000 1.432 187 G CA -1.185 43.769 45.100 -0.243 0.000 0.807 187 G HN -0.240 nan 8.290 nan 0.000 0.485 188 P HA 0.298 nan 4.420 nan 0.000 0.264 188 P C 0.978 178.393 177.300 0.191 0.000 1.183 188 P CA 1.820 64.989 63.100 0.116 0.000 0.763 188 P CB 0.990 32.734 31.700 0.073 0.000 0.807 189 G N 1.572 110.468 108.800 0.160 0.000 2.157 189 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.239 189 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.239 189 G C 0.482 175.423 174.900 0.069 0.000 0.982 189 G CA -0.267 44.897 45.100 0.106 0.000 0.650 189 G HN 0.482 nan 8.290 nan 0.000 0.527 190 Y N 0.527 120.827 120.300 -0.000 0.000 2.457 190 Y HA 0.492 5.042 4.550 -0.000 0.000 0.263 190 Y C 2.644 178.526 175.900 -0.030 0.000 1.164 190 Y CA 1.145 59.232 58.100 -0.022 0.000 1.274 190 Y CB 0.150 38.593 38.460 -0.029 0.000 1.097 190 Y HN 0.398 nan 8.280 nan 0.000 0.523 191 A N -0.045 122.828 122.820 0.089 0.000 1.908 191 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 191 A C 1.977 179.493 177.584 -0.114 0.000 1.181 191 A CA 1.466 53.511 52.037 0.013 0.000 0.627 191 A CB -0.806 18.213 19.000 0.031 0.000 0.818 191 A HN 0.474 nan 8.150 nan 0.000 0.445 192 L N -1.231 119.919 121.223 -0.123 0.000 2.552 192 L HA -0.022 4.318 4.340 -0.000 0.000 0.227 192 L C 2.450 179.242 176.870 -0.131 0.000 1.146 192 L CA 0.387 55.136 54.840 -0.151 0.000 0.858 192 L CB -0.270 41.709 42.059 -0.133 0.000 0.969 192 L HN 0.354 nan 8.230 nan 0.000 0.451 193 R N -0.597 119.838 120.500 -0.108 0.000 2.210 193 R HA 0.010 4.350 4.340 -0.000 0.000 0.203 193 R C 0.789 177.066 176.300 -0.038 0.000 1.010 193 R CA 0.115 56.162 56.100 -0.088 0.000 1.008 193 R CB -0.078 30.150 30.300 -0.119 0.000 0.923 193 R HN 0.114 nan 8.270 nan 0.000 0.469 194 N N 1.430 120.113 118.700 -0.028 0.000 3.259 194 N HA 0.142 4.882 4.740 -0.000 0.000 0.308 194 N C -1.177 174.292 175.510 -0.069 0.000 1.334 194 N CA 0.128 53.160 53.050 -0.030 0.000 1.202 194 N CB -0.070 38.413 38.487 -0.007 0.000 1.485 194 N HN 0.106 nan 8.380 nan 0.000 0.549 195 I N 1.159 121.677 120.570 -0.086 0.000 2.411 195 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 195 I C 0.342 176.380 176.117 -0.131 0.000 1.012 195 I CA -0.806 60.436 61.300 -0.097 0.000 1.119 195 I CB 1.544 39.471 38.000 -0.122 0.000 1.261 195 I HN 0.031 nan 8.210 nan 0.000 0.448 196 M N 5.050 124.504 119.600 -0.243 0.000 2.248 196 M HA -0.019 4.461 4.480 -0.000 0.000 0.343 196 M C 1.016 177.177 176.300 -0.231 0.000 1.243 196 M CA 0.465 55.559 55.300 -0.344 0.000 1.025 196 M CB 1.021 33.173 32.600 -0.746 0.000 1.759 196 M HN 0.515 nan 8.290 nan 0.000 0.452 197 V N 3.912 123.745 119.914 -0.135 0.000 2.324 197 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 197 V C 1.827 177.890 176.094 -0.051 0.000 1.060 197 V CA 2.092 64.352 62.300 -0.067 0.000 1.042 197 V CB -0.883 30.930 31.823 -0.016 0.000 0.650 197 V HN 0.856 nan 8.190 nan 0.000 0.450 198 N N -0.729 117.925 118.700 -0.078 0.000 2.205 198 N HA -0.162 4.577 4.740 -0.000 0.000 0.186 198 N C 1.713 177.256 175.510 0.055 0.000 1.015 198 N CA 1.281 54.321 53.050 -0.017 0.000 0.862 198 N CB -0.435 38.041 38.487 -0.019 0.000 0.986 198 N HN 0.565 nan 8.380 nan 0.000 0.429 199 H N -0.031 118.994 119.070 -0.074 0.000 2.357 199 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 199 H C 2.189 177.444 175.328 -0.123 0.000 1.082 199 H CA 0.654 56.623 56.048 -0.130 0.000 1.342 199 H CB -0.586 29.048 29.762 -0.214 0.000 1.389 199 H HN -0.027 nan 8.280 nan 0.000 0.511 200 V N 0.291 120.218 119.914 0.020 0.000 2.343 200 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 200 V C 2.658 178.761 176.094 0.016 0.000 1.051 200 V CA 1.446 63.737 62.300 -0.014 0.000 1.036 200 V CB -0.658 31.146 31.823 -0.032 0.000 0.654 200 V HN 0.205 nan 8.190 nan 0.000 0.451 201 V N 0.216 120.145 119.914 0.025 0.000 2.427 201 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 201 V C 2.656 178.779 176.094 0.049 0.000 1.051 201 V CA 1.805 64.127 62.300 0.036 0.000 1.048 201 V CB -1.064 30.781 31.823 0.036 0.000 0.666 201 V HN 0.552 nan 8.190 nan 0.000 0.456 202 A N 0.185 123.039 122.820 0.056 0.000 1.873 202 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 202 A C 2.415 180.043 177.584 0.072 0.000 1.186 202 A CA 1.961 54.036 52.037 0.063 0.000 0.616 202 A CB -0.756 18.285 19.000 0.069 0.000 0.823 202 A HN 0.555 nan 8.150 nan 0.000 0.442 203 A N -0.462 122.400 122.820 0.069 0.000 1.969 203 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 203 A C 2.175 179.833 177.584 0.124 0.000 1.169 203 A CA 2.181 54.290 52.037 0.119 0.000 0.635 203 A CB -0.996 18.064 19.000 0.101 0.000 0.810 203 A HN 0.775 nan 8.150 nan 0.000 0.445 204 T N -3.242 111.366 114.554 0.090 0.000 3.122 204 T HA 0.432 4.782 4.350 -0.000 0.000 0.250 204 T C 0.525 175.268 174.700 0.071 0.000 1.067 204 T CA 0.250 62.402 62.100 0.086 0.000 0.966 204 T CB -0.554 68.357 68.868 0.071 0.000 1.002 204 T HN 0.588 nan 8.240 nan 0.000 0.542 205 L N 0.779 122.042 121.223 0.067 0.000 3.634 205 L HA -0.265 4.075 4.340 -0.000 0.000 0.423 205 L C 0.613 177.512 176.870 0.047 0.000 1.253 205 L CA 0.583 55.457 54.840 0.056 0.000 0.885 205 L CB -2.041 40.051 42.059 0.056 0.000 1.789 205 L HN 0.484 nan 8.230 nan 0.000 0.904 206 K N -1.917 118.510 120.400 0.045 0.000 3.274 206 K HA -0.220 4.100 4.320 -0.000 0.000 0.300 206 K C 0.514 177.136 176.600 0.036 0.000 1.230 206 K CA 1.161 57.471 56.287 0.038 0.000 0.884 206 K CB -1.029 31.491 32.500 0.034 0.000 1.242 206 K HN 0.583 nan 8.250 nan 0.000 0.467 207 N N 1.646 120.371 118.700 0.042 0.000 2.405 207 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 207 N C 0.656 176.189 175.510 0.039 0.000 1.152 207 N CA 0.714 53.789 53.050 0.043 0.000 0.948 207 N CB 0.933 39.450 38.487 0.050 0.000 1.111 207 N HN 0.071 nan 8.380 nan 0.000 0.485 208 T N 4.311 118.884 114.554 0.032 0.000 2.684 208 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 208 T C 1.932 176.648 174.700 0.027 0.000 1.036 208 T CA 1.125 63.239 62.100 0.024 0.000 1.148 208 T CB 0.019 68.893 68.868 0.011 0.000 0.863 208 T HN 0.484 nan 8.240 nan 0.000 0.436 209 L N 0.613 121.860 121.223 0.040 0.000 2.156 209 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 209 L C 3.004 179.901 176.870 0.045 0.000 1.095 209 L CA 0.858 55.727 54.840 0.048 0.000 0.770 209 L CB -0.422 41.686 42.059 0.082 0.000 0.914 209 L HN 0.186 nan 8.230 nan 0.000 0.439 210 Q N -0.257 119.573 119.800 0.050 0.000 2.119 210 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 210 Q C 2.434 178.461 176.000 0.046 0.000 0.972 210 Q CA 1.584 57.419 55.803 0.055 0.000 0.847 210 Q CB -0.349 28.429 28.738 0.067 0.000 0.903 210 Q HN 0.505 nan 8.270 nan 0.000 0.433 211 A N 1.225 124.067 122.820 0.038 0.000 1.902 211 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 211 A C 2.346 179.937 177.584 0.011 0.000 1.181 211 A CA 1.894 53.946 52.037 0.026 0.000 0.623 211 A CB -0.678 18.337 19.000 0.025 0.000 0.818 211 A HN 0.353 nan 8.150 nan 0.000 0.443 212 A N -0.151 122.675 122.820 0.011 0.000 1.902 212 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 212 A C 2.499 180.081 177.584 -0.004 0.000 1.181 212 A CA 2.132 54.168 52.037 -0.001 0.000 0.623 212 A CB -0.987 18.013 19.000 -0.000 0.000 0.818 212 A HN 1.019 nan 8.150 nan 0.000 0.443 213 A N -0.515 122.311 122.820 0.010 0.000 1.858 213 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 213 A C 2.134 179.722 177.584 0.007 0.000 1.190 213 A CA 1.726 53.769 52.037 0.011 0.000 0.617 213 A CB -0.692 18.326 19.000 0.029 0.000 0.827 213 A HN 0.673 nan 8.150 nan 0.000 0.443 214 L N 0.153 121.385 121.223 0.015 0.000 2.046 214 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 214 L C 2.509 179.362 176.870 -0.029 0.000 1.077 214 L CA 2.551 57.394 54.840 0.005 0.000 0.747 214 L CB -0.662 41.406 42.059 0.014 0.000 0.896 214 L HN 0.309 nan 8.230 nan 0.000 0.432 215 S N -1.216 114.464 115.700 -0.033 0.000 2.368 215 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 215 S C 1.778 176.339 174.600 -0.065 0.000 1.030 215 S CA 1.714 59.882 58.200 -0.053 0.000 0.999 215 S CB -0.547 62.625 63.200 -0.047 0.000 0.844 215 S HN 0.588 nan 8.310 nan 0.000 0.459 216 T N 2.517 117.037 114.554 -0.056 0.000 2.777 216 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 216 T C 1.764 176.427 174.700 -0.061 0.000 1.040 216 T CA 0.893 62.949 62.100 -0.073 0.000 1.141 216 T CB -0.381 68.451 68.868 -0.061 0.000 0.868 216 T HN 0.281 nan 8.240 nan 0.000 0.444 217 I N 0.864 121.411 120.570 -0.040 0.000 2.163 217 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 217 I C 2.270 178.359 176.117 -0.046 0.000 1.085 217 I CA 1.326 62.606 61.300 -0.032 0.000 1.347 217 I CB -0.416 37.575 38.000 -0.015 0.000 1.044 217 I HN 0.191 nan 8.210 nan 0.000 0.408 218 L N -0.132 121.053 121.223 -0.064 0.000 2.017 218 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 218 L C 2.698 179.514 176.870 -0.090 0.000 1.073 218 L CA 1.243 56.033 54.840 -0.084 0.000 0.745 218 L CB -0.688 41.308 42.059 -0.104 0.000 0.894 218 L HN 0.239 nan 8.230 nan 0.000 0.432 219 E N -0.052 120.089 120.200 -0.098 0.000 2.051 219 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 219 E C 2.285 178.821 176.600 -0.106 0.000 0.991 219 E CA 1.115 57.442 56.400 -0.121 0.000 0.799 219 E CB -0.121 29.497 29.700 -0.136 0.000 0.748 219 E HN 0.454 nan 8.360 nan 0.000 0.449 220 Q N -0.172 119.587 119.800 -0.069 0.000 2.172 220 Q HA -0.029 4.310 4.340 -0.000 0.000 0.200 220 Q C 2.158 178.244 176.000 0.144 0.000 0.964 220 Q CA 0.958 56.770 55.803 0.014 0.000 0.855 220 Q CB -0.466 28.299 28.738 0.045 0.000 0.918 220 Q HN 0.247 nan 8.270 nan 0.000 0.444 221 T N 1.281 115.876 114.554 0.068 0.000 2.788 221 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 221 T C 1.843 176.585 174.700 0.070 0.000 1.044 221 T CA 1.286 63.430 62.100 0.073 0.000 1.139 221 T CB -0.150 68.703 68.868 -0.024 0.000 0.867 221 T HN 0.390 nan 8.240 nan 0.000 0.454 222 A N 1.810 124.612 122.820 -0.030 0.000 1.933 222 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 222 A C 2.234 179.741 177.584 -0.128 0.000 1.175 222 A CA 1.239 53.216 52.037 -0.100 0.000 0.628 222 A CB -0.540 18.347 19.000 -0.189 0.000 0.814 222 A HN 0.300 nan 8.150 nan 0.000 0.444 223 M N -1.505 118.008 119.600 -0.144 0.000 2.279 223 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 223 M C 1.768 177.865 176.300 -0.339 0.000 1.062 223 M CA 1.110 56.227 55.300 -0.304 0.000 1.099 223 M CB -1.454 30.866 32.600 -0.467 0.000 1.394 223 M HN 0.469 nan 8.290 nan 0.000 0.426 224 F N 0.494 120.345 119.950 -0.165 0.000 2.187 224 F HA -0.114 4.413 4.527 -0.000 0.000 0.295 224 F C 2.558 178.318 175.800 -0.067 0.000 1.091 224 F CA 1.372 59.315 58.000 -0.095 0.000 1.308 224 F CB -0.512 38.458 39.000 -0.051 0.000 1.030 224 F HN 0.251 nan 8.300 nan 0.000 0.487 225 E N 0.128 120.389 120.200 0.102 0.000 2.153 225 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 225 E C 2.019 178.624 176.600 0.007 0.000 0.988 225 E CA 1.094 57.524 56.400 0.051 0.000 0.811 225 E CB -0.123 29.594 29.700 0.029 0.000 0.746 225 E HN 0.368 nan 8.360 nan 0.000 0.466 226 M N -1.139 118.428 119.600 -0.054 0.000 2.562 226 M HA 0.090 4.569 4.480 -0.000 0.000 0.257 226 M C 1.387 177.653 176.300 -0.058 0.000 1.099 226 M CA 0.931 56.193 55.300 -0.063 0.000 1.099 226 M CB 0.683 33.196 32.600 -0.145 0.000 1.427 226 M HN 0.362 nan 8.290 nan 0.000 0.489 227 G N 0.139 108.894 108.800 -0.075 0.000 2.176 227 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 227 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 227 G C 0.439 175.266 174.900 -0.121 0.000 0.979 227 G CA 0.463 45.525 45.100 -0.064 0.000 0.641 227 G HN 0.385 nan 8.290 nan 0.000 0.530 228 D N 0.433 120.695 120.400 -0.230 0.000 2.178 228 D HA 0.217 4.856 4.640 -0.000 0.000 0.202 228 D C 2.261 178.350 176.300 -0.353 0.000 0.974 228 D CA 1.389 55.210 54.000 -0.299 0.000 0.841 228 D CB -0.221 40.370 40.800 -0.349 0.000 0.953 228 D HN 0.789 nan 8.370 nan 0.000 0.478 229 A N 0.535 122.991 122.820 -0.608 0.000 2.797 229 A HA 0.355 4.675 4.320 -0.000 0.000 0.287 229 A C 0.032 177.420 177.584 -0.327 0.000 1.369 229 A CA -0.240 51.392 52.037 -0.675 0.000 0.968 229 A CB 0.023 18.016 19.000 -1.678 0.000 1.069 229 A HN -0.054 nan 8.150 nan 0.000 0.571 230 V N -0.325 119.567 119.914 -0.037 0.000 2.459 230 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 230 V C 1.165 177.358 176.094 0.165 0.000 1.029 230 V CA 0.456 62.801 62.300 0.075 0.000 0.874 230 V CB 0.661 32.525 31.823 0.068 0.000 0.985 230 V HN 1.127 nan 8.190 nan 0.000 0.438 231 G N 4.779 113.658 108.800 0.132 0.000 2.557 231 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.292 231 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.292 231 G C 1.185 176.097 174.900 0.020 0.000 1.162 231 G CA 0.470 45.620 45.100 0.083 0.000 0.964 231 G HN 1.533 nan 8.290 nan 0.000 0.541 232 A N -0.696 122.005 122.820 -0.199 0.000 2.019 232 A HA 0.360 4.679 4.320 -0.000 0.000 0.219 232 A C 2.016 179.302 177.584 -0.497 0.000 1.164 232 A CA 2.438 54.188 52.037 -0.479 0.000 0.644 232 A CB -0.429 18.047 19.000 -0.874 0.000 0.805 232 A HN 0.923 nan 8.150 nan 0.000 0.449 233 F N -0.974 119.048 119.950 0.119 0.000 2.695 233 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 233 F C 1.805 177.724 175.800 0.199 0.000 1.091 233 F CA 0.233 58.332 58.000 0.163 0.000 1.300 233 F CB -0.048 39.084 39.000 0.219 0.000 1.071 233 F HN 0.301 nan 8.300 nan 0.000 0.578 234 E N 1.513 121.869 120.200 0.259 0.000 2.051 234 E HA -0.256 4.093 4.350 -0.000 0.000 0.192 234 E C 2.443 179.129 176.600 0.142 0.000 0.991 234 E CA 1.343 57.878 56.400 0.224 0.000 0.799 234 E CB 0.008 29.915 29.700 0.346 0.000 0.748 234 E HN 0.355 nan 8.360 nan 0.000 0.449 235 R N 0.229 120.666 120.500 -0.104 0.000 2.081 235 R HA -0.149 4.190 4.340 -0.000 0.000 0.235 235 R C 2.554 178.777 176.300 -0.128 0.000 1.131 235 R CA 1.695 57.507 56.100 -0.481 0.000 0.960 235 R CB -0.281 29.563 30.300 -0.759 0.000 0.856 235 R HN 0.311 nan 8.270 nan 0.000 0.436 236 M N -0.139 119.460 119.600 -0.001 0.000 2.108 236 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 236 M C 1.577 177.925 176.300 0.081 0.000 1.066 236 M CA 1.780 57.103 55.300 0.038 0.000 1.107 236 M CB -0.322 32.313 32.600 0.058 0.000 1.356 236 M HN 0.343 nan 8.290 nan 0.000 0.406 237 H N 0.276 119.449 119.070 0.172 0.000 2.389 237 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 237 H C 2.200 177.610 175.328 0.137 0.000 1.081 237 H CA 1.641 57.771 56.048 0.137 0.000 1.345 237 H CB -0.275 29.489 29.762 0.003 0.000 1.393 237 H HN 0.441 nan 8.280 nan 0.000 0.520 238 L N 0.309 121.686 121.223 0.257 0.000 2.056 238 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 238 L C 2.596 179.557 176.870 0.152 0.000 1.078 238 L CA 0.696 55.663 54.840 0.212 0.000 0.749 238 L CB -0.352 41.818 42.059 0.185 0.000 0.901 238 L HN 0.168 nan 8.230 nan 0.000 0.433 239 L N -0.637 120.672 121.223 0.143 0.000 2.093 239 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 239 L C 2.647 179.692 176.870 0.292 0.000 1.085 239 L CA 1.182 56.161 54.840 0.231 0.000 0.755 239 L CB -0.999 41.172 42.059 0.187 0.000 0.904 239 L HN 0.301 nan 8.230 nan 0.000 0.435 240 G N 0.341 109.297 108.800 0.259 0.000 2.421 240 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 240 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 240 G C 1.562 176.529 174.900 0.113 0.000 1.171 240 G CA 0.804 46.090 45.100 0.309 0.000 0.775 240 G HN 0.243 nan 8.290 nan 0.000 0.543 241 L N 1.499 122.753 121.223 0.053 0.000 2.012 241 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 241 L C 2.972 179.850 176.870 0.014 0.000 1.073 241 L CA 2.370 57.219 54.840 0.015 0.000 0.748 241 L CB -0.851 41.236 42.059 0.048 0.000 0.891 241 L HN 0.233 nan 8.230 nan 0.000 0.431 242 A N -1.448 121.385 122.820 0.022 0.000 1.855 242 A HA -0.209 4.110 4.320 -0.000 0.000 0.215 242 A C 2.126 179.592 177.584 -0.196 0.000 1.191 242 A CA 1.998 53.973 52.037 -0.103 0.000 0.613 242 A CB -1.081 17.824 19.000 -0.158 0.000 0.829 242 A HN 0.569 nan 8.150 nan 0.000 0.442 243 Y N -0.978 119.331 120.300 0.015 0.000 2.314 243 Y HA -0.014 4.536 4.550 -0.000 0.000 0.294 243 Y C 2.654 178.530 175.900 -0.039 0.000 1.119 243 Y CA 1.494 59.579 58.100 -0.026 0.000 1.179 243 Y CB -0.088 38.348 38.460 -0.040 0.000 1.025 243 Y HN 0.436 nan 8.280 nan 0.000 0.541 244 Q N -0.815 119.054 119.800 0.116 0.000 2.163 244 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 244 Q C 2.088 178.092 176.000 0.006 0.000 0.954 244 Q CA 1.246 57.079 55.803 0.050 0.000 0.851 244 Q CB -0.097 28.683 28.738 0.070 0.000 0.928 244 Q HN 0.481 nan 8.270 nan 0.000 0.459 245 G N -0.656 108.141 108.800 -0.005 0.000 2.743 245 G HA2 0.026 3.986 3.960 -0.000 0.000 0.206 245 G HA3 0.026 3.986 3.960 -0.000 0.000 0.206 245 G C 1.108 176.001 174.900 -0.012 0.000 1.115 245 G CA -0.140 44.951 45.100 -0.015 0.000 0.782 245 G HN 0.159 nan 8.290 nan 0.000 0.524 246 M N 0.668 120.252 119.600 -0.027 0.000 2.371 246 M HA 0.251 4.731 4.480 -0.000 0.000 0.246 246 M C 0.901 177.180 176.300 -0.035 0.000 1.103 246 M CA -0.289 54.993 55.300 -0.031 0.000 1.010 246 M CB -0.612 31.956 32.600 -0.052 0.000 1.457 246 M HN 0.289 nan 8.290 nan 0.000 0.486 247 N N 1.702 120.378 118.700 -0.040 0.000 2.735 247 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 247 N C -0.343 175.106 175.510 -0.101 0.000 1.083 247 N CA 0.734 53.758 53.050 -0.043 0.000 0.703 247 N CB -0.804 37.689 38.487 0.011 0.000 1.005 247 N HN 0.453 nan 8.380 nan 0.000 0.550 248 A N 0.529 123.219 122.820 -0.217 0.000 2.540 248 A HA 0.302 4.621 4.320 -0.000 0.000 0.239 248 A C 1.063 178.503 177.584 -0.239 0.000 1.061 248 A CA 0.795 52.633 52.037 -0.333 0.000 0.758 248 A CB 0.111 18.604 19.000 -0.845 0.000 0.991 248 A HN 0.563 nan 8.150 nan 0.000 0.502 249 D N 0.195 120.576 120.400 -0.032 0.000 3.077 249 D HA -0.220 4.420 4.640 -0.000 0.000 0.217 249 D C 0.503 176.615 176.300 -0.314 0.000 1.162 249 D CA 1.894 55.910 54.000 0.027 0.000 0.943 249 D CB -1.473 39.408 40.800 0.135 0.000 1.122 249 D HN 0.927 nan 8.370 nan 0.000 0.413 250 N N -1.716 116.603 118.700 -0.636 0.000 2.741 250 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 250 N C 0.857 176.216 175.510 -0.252 0.000 1.112 250 N CA 0.971 53.591 53.050 -0.717 0.000 0.750 250 N CB -1.006 36.730 38.487 -1.252 0.000 1.119 250 N HN 0.367 nan 8.380 nan 0.000 0.561 251 L N -0.439 120.692 121.223 -0.153 0.000 2.027 251 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 251 L C 1.958 178.789 176.870 -0.065 0.000 1.074 251 L CA 1.737 56.515 54.840 -0.104 0.000 0.745 251 L CB -0.744 41.237 42.059 -0.131 0.000 0.898 251 L HN 0.176 nan 8.230 nan 0.000 0.433 252 V N -0.699 119.191 119.914 -0.041 0.000 2.295 252 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 252 V C 2.354 178.440 176.094 -0.013 0.000 1.049 252 V CA 2.150 64.432 62.300 -0.031 0.000 1.024 252 V CB -0.869 30.944 31.823 -0.017 0.000 0.648 252 V HN 0.463 nan 8.190 nan 0.000 0.447 253 F N 1.209 121.088 119.950 -0.118 0.000 2.126 253 F HA -0.220 4.306 4.527 -0.000 0.000 0.299 253 F C 2.217 177.963 175.800 -0.091 0.000 1.096 253 F CA 2.146 60.084 58.000 -0.104 0.000 1.255 253 F CB -0.215 38.704 39.000 -0.136 0.000 0.997 253 F HN 0.213 nan 8.300 nan 0.000 0.479 254 D N -0.021 120.445 120.400 0.109 0.000 2.183 254 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 254 D C 2.423 178.711 176.300 -0.019 0.000 0.969 254 D CA 0.942 54.973 54.000 0.052 0.000 0.842 254 D CB -0.314 40.503 40.800 0.029 0.000 0.957 254 D HN 0.308 nan 8.370 nan 0.000 0.484 255 L N 0.171 121.372 121.223 -0.037 0.000 2.093 255 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 255 L C 2.424 179.256 176.870 -0.065 0.000 1.085 255 L CA 0.535 55.352 54.840 -0.039 0.000 0.755 255 L CB -0.192 41.846 42.059 -0.035 0.000 0.904 255 L HN -0.061 nan 8.230 nan 0.000 0.435 256 V N -0.096 119.748 119.914 -0.118 0.000 2.358 256 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 256 V C 2.521 178.514 176.094 -0.170 0.000 1.047 256 V CA 1.745 63.949 62.300 -0.159 0.000 1.035 256 V CB -0.490 31.187 31.823 -0.243 0.000 0.658 256 V HN 0.426 nan 8.190 nan 0.000 0.452 257 K N 0.492 120.770 120.400 -0.205 0.000 2.057 257 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 257 K C 2.062 178.623 176.600 -0.066 0.000 1.049 257 K CA 1.626 57.826 56.287 -0.146 0.000 0.931 257 K CB -0.281 32.167 32.500 -0.087 0.000 0.714 257 K HN 0.441 nan 8.250 nan 0.000 0.440 258 A N 0.680 123.473 122.820 -0.044 0.000 2.067 258 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 258 A C 1.264 178.836 177.584 -0.019 0.000 1.156 258 A CA 1.053 53.079 52.037 -0.019 0.000 0.683 258 A CB -0.058 18.939 19.000 -0.006 0.000 0.808 258 A HN 0.385 nan 8.150 nan 0.000 0.455 259 N N -1.171 117.511 118.700 -0.031 0.000 2.159 259 N HA 0.048 4.787 4.740 -0.000 0.000 0.217 259 N C 1.464 176.957 175.510 -0.029 0.000 1.223 259 N CA 0.723 53.761 53.050 -0.021 0.000 0.896 259 N CB 0.629 39.110 38.487 -0.010 0.000 1.064 259 N HN 0.397 nan 8.380 nan 0.000 0.518 260 G N 1.570 110.342 108.800 -0.047 0.000 2.403 260 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 260 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 260 G C 1.768 176.648 174.900 -0.033 0.000 1.154 260 G CA 0.656 45.725 45.100 -0.051 0.000 0.784 260 G HN 0.076 nan 8.290 nan 0.000 0.538 261 K N 0.475 120.859 120.400 -0.026 0.000 2.062 261 K HA 0.055 4.374 4.320 -0.000 0.000 0.205 261 K C 1.571 178.165 176.600 -0.010 0.000 1.051 261 K CA 1.004 57.281 56.287 -0.016 0.000 0.941 261 K CB 0.021 32.514 32.500 -0.012 0.000 0.719 261 K HN 0.421 nan 8.250 nan 0.000 0.440 262 E N -0.609 119.586 120.200 -0.008 0.000 2.743 262 E HA 0.153 4.503 4.350 -0.000 0.000 0.222 262 E C 0.359 176.958 176.600 -0.000 0.000 0.959 262 E CA -0.266 56.132 56.400 -0.003 0.000 1.198 262 E CB 1.135 30.834 29.700 -0.001 0.000 1.100 262 E HN 0.141 nan 8.360 nan 0.000 0.518 263 G N 1.158 109.956 108.800 -0.002 0.000 2.562 263 G HA2 0.414 4.373 3.960 -0.000 0.000 0.275 263 G HA3 0.414 4.373 3.960 -0.000 0.000 0.275 263 G C 0.179 175.085 174.900 0.010 0.000 1.196 263 G CA 0.094 45.197 45.100 0.005 0.000 0.908 263 G HN 0.058 nan 8.290 nan 0.000 0.524 264 T N -3.464 111.102 114.554 0.021 0.000 2.831 264 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 264 T C 1.215 175.946 174.700 0.052 0.000 1.070 264 T CA -0.197 61.921 62.100 0.030 0.000 1.010 264 T CB 1.261 70.144 68.868 0.025 0.000 1.264 264 T HN 0.236 nan 8.240 nan 0.000 0.532 265 V N 1.134 121.091 119.914 0.072 0.000 2.332 265 V HA -0.046 4.074 4.120 -0.000 0.000 0.248 265 V C 2.899 179.063 176.094 0.116 0.000 1.055 265 V CA 2.596 64.971 62.300 0.125 0.000 1.038 265 V CB -1.504 30.411 31.823 0.154 0.000 0.651 265 V HN 1.101 nan 8.190 nan 0.000 0.450 266 G N 0.094 108.937 108.800 0.072 0.000 2.422 266 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 266 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 266 G C 1.845 176.770 174.900 0.043 0.000 1.146 266 G CA 1.331 46.460 45.100 0.049 0.000 0.769 266 G HN 0.662 nan 8.290 nan 0.000 0.547 267 S N 0.015 115.741 115.700 0.042 0.000 2.436 267 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 267 S C 2.246 176.873 174.600 0.045 0.000 1.014 267 S CA 1.094 59.315 58.200 0.035 0.000 0.950 267 S CB -0.160 63.055 63.200 0.025 0.000 0.784 267 S HN 0.083 nan 8.310 nan 0.000 0.504 268 V N 2.300 122.254 119.914 0.066 0.000 2.358 268 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 268 V C 2.452 178.617 176.094 0.118 0.000 1.047 268 V CA 1.751 64.104 62.300 0.089 0.000 1.035 268 V CB -0.745 31.148 31.823 0.116 0.000 0.658 268 V HN 0.495 nan 8.190 nan 0.000 0.452 269 I N 0.545 121.182 120.570 0.111 0.000 2.163 269 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 269 I C 2.709 178.841 176.117 0.025 0.000 1.085 269 I CA 1.617 62.936 61.300 0.033 0.000 1.347 269 I CB -0.659 37.289 38.000 -0.087 0.000 1.044 269 I HN 0.302 nan 8.210 nan 0.000 0.408 270 A N 0.484 123.317 122.820 0.022 0.000 1.908 270 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 270 A C 1.952 179.549 177.584 0.021 0.000 1.181 270 A CA 2.248 54.293 52.037 0.014 0.000 0.627 270 A CB -0.618 18.392 19.000 0.017 0.000 0.818 270 A HN 0.360 nan 8.150 nan 0.000 0.445 271 D N -0.452 119.968 120.400 0.034 0.000 2.144 271 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 271 D C 1.872 178.203 176.300 0.051 0.000 0.978 271 D CA 0.641 54.663 54.000 0.036 0.000 0.833 271 D CB -0.270 40.549 40.800 0.032 0.000 0.961 271 D HN 0.310 nan 8.370 nan 0.000 0.470 272 L N 0.815 122.080 121.223 0.071 0.000 2.056 272 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 272 L C 2.079 179.031 176.870 0.137 0.000 1.078 272 L CA 1.105 56.007 54.840 0.103 0.000 0.749 272 L CB -0.505 41.630 42.059 0.128 0.000 0.901 272 L HN -0.080 nan 8.230 nan 0.000 0.433 273 V N 0.279 120.246 119.914 0.088 0.000 2.407 273 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 273 V C 2.502 178.575 176.094 -0.035 0.000 1.055 273 V CA 1.659 63.968 62.300 0.016 0.000 1.049 273 V CB -0.509 31.249 31.823 -0.109 0.000 0.662 273 V HN 0.454 nan 8.190 nan 0.000 0.455 274 E N -0.001 120.197 120.200 -0.003 0.000 2.051 274 E HA -0.273 4.076 4.350 -0.000 0.000 0.192 274 E C 2.417 179.045 176.600 0.047 0.000 0.991 274 E CA 1.402 57.807 56.400 0.009 0.000 0.799 274 E CB -0.159 29.552 29.700 0.020 0.000 0.748 274 E HN 0.352 nan 8.360 nan 0.000 0.449 275 R N 1.098 121.650 120.500 0.087 0.000 2.075 275 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 275 R C 1.938 178.366 176.300 0.213 0.000 1.126 275 R CA 1.661 57.844 56.100 0.138 0.000 0.963 275 R CB -0.640 29.739 30.300 0.132 0.000 0.858 275 R HN 0.129 nan 8.270 nan 0.000 0.435 276 A N 0.379 123.338 122.820 0.232 0.000 1.933 276 A HA -0.058 4.261 4.320 -0.000 0.000 0.218 276 A C 2.264 179.845 177.584 -0.005 0.000 1.175 276 A CA 1.404 53.523 52.037 0.136 0.000 0.628 276 A CB -0.533 18.611 19.000 0.240 0.000 0.814 276 A HN 0.363 nan 8.150 nan 0.000 0.444 277 L N -0.805 120.412 121.223 -0.009 0.000 2.072 277 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 277 L C 2.695 179.573 176.870 0.013 0.000 1.079 277 L CA 1.647 56.475 54.840 -0.020 0.000 0.752 277 L CB -0.426 41.618 42.059 -0.024 0.000 0.906 277 L HN 0.623 nan 8.230 nan 0.000 0.436 278 E N 0.326 120.548 120.200 0.037 0.000 2.118 278 E HA -0.262 4.087 4.350 -0.000 0.000 0.195 278 E C 0.927 177.558 176.600 0.051 0.000 0.992 278 E CA 1.643 58.072 56.400 0.048 0.000 0.804 278 E CB 0.089 29.826 29.700 0.062 0.000 0.741 278 E HN 0.437 nan 8.360 nan 0.000 0.458 279 D N -0.948 119.490 120.400 0.063 0.000 2.340 279 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 279 D C 0.923 177.219 176.300 -0.007 0.000 1.039 279 D CA 0.886 54.921 54.000 0.058 0.000 0.866 279 D CB 0.534 41.415 40.800 0.134 0.000 0.913 279 D HN 0.401 nan 8.370 nan 0.000 0.523 280 G N 0.465 109.250 108.800 -0.025 0.000 2.147 280 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.244 280 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.244 280 G C 1.225 176.074 174.900 -0.086 0.000 1.005 280 G CA 0.506 45.582 45.100 -0.039 0.000 0.713 280 G HN 0.320 nan 8.290 nan 0.000 0.515 281 V N 0.329 120.148 119.914 -0.158 0.000 2.453 281 V HA 0.172 4.292 4.120 -0.000 0.000 0.247 281 V C 1.644 177.651 176.094 -0.144 0.000 1.048 281 V CA 2.056 64.225 62.300 -0.219 0.000 1.049 281 V CB -0.400 31.132 31.823 -0.485 0.000 0.672 281 V HN 0.795 nan 8.190 nan 0.000 0.457 282 I N -1.080 119.406 120.570 -0.141 0.000 2.892 282 I HA 0.712 4.882 4.170 -0.000 0.000 0.306 282 I C -0.771 175.321 176.117 -0.041 0.000 1.078 282 I CA -0.982 60.226 61.300 -0.153 0.000 1.032 282 I CB 2.325 40.124 38.000 -0.335 0.000 1.229 282 I HN 0.121 nan 8.210 nan 0.000 0.435 283 K N 2.578 122.983 120.400 0.010 0.000 2.509 283 K HA 0.620 4.939 4.320 -0.000 0.000 0.266 283 K C -1.533 175.071 176.600 0.006 0.000 0.987 283 K CA -0.994 55.319 56.287 0.043 0.000 0.868 283 K CB 2.182 34.672 32.500 -0.016 0.000 1.421 283 K HN 0.418 nan 8.250 nan 0.000 0.444 284 V N 2.205 122.050 119.914 -0.114 0.000 2.485 284 V HA -0.038 4.082 4.120 -0.000 0.000 0.287 284 V C 1.324 177.288 176.094 -0.216 0.000 1.022 284 V CA 0.364 62.451 62.300 -0.356 0.000 1.067 284 V CB 0.537 32.147 31.823 -0.355 0.000 0.967 284 V HN 1.003 nan 8.190 nan 0.000 0.479 285 E N 4.216 124.283 120.200 -0.221 0.000 2.216 285 E HA 0.108 4.458 4.350 -0.000 0.000 0.192 285 E C 0.748 177.276 176.600 -0.120 0.000 0.973 285 E CA 0.359 56.678 56.400 -0.135 0.000 0.851 285 E CB 0.477 30.111 29.700 -0.110 0.000 0.804 285 E HN 0.651 nan 8.360 nan 0.000 0.477 286 K N 0.353 120.663 120.400 -0.150 0.000 2.557 286 K HA 0.146 4.466 4.320 -0.000 0.000 0.261 286 K C -1.686 174.844 176.600 -0.116 0.000 0.932 286 K CA -0.599 55.627 56.287 -0.102 0.000 0.829 286 K CB 1.686 34.150 32.500 -0.061 0.000 1.358 286 K HN -0.155 nan 8.250 nan 0.000 0.430 287 E N 4.472 124.626 120.200 -0.078 0.000 2.134 287 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 287 E C -0.095 176.503 176.600 -0.003 0.000 0.959 287 E CA -0.407 55.959 56.400 -0.057 0.000 0.783 287 E CB 1.564 31.230 29.700 -0.057 0.000 1.095 287 E HN 0.461 nan 8.360 nan 0.000 0.399 288 L N 0.675 121.929 121.223 0.052 0.000 2.994 288 L HA 0.328 4.668 4.340 -0.000 0.000 0.198 288 L C 0.713 177.619 176.870 0.060 0.000 1.530 288 L CA -0.664 54.216 54.840 0.068 0.000 1.565 288 L CB 0.262 42.389 42.059 0.114 0.000 2.470 288 L HN 0.306 nan 8.230 nan 0.000 0.564 289 T N 0.804 115.392 114.554 0.055 0.000 2.776 289 T HA 0.057 4.407 4.350 -0.000 0.000 0.292 289 T C -0.485 174.262 174.700 0.079 0.000 0.921 289 T CA -0.100 62.026 62.100 0.045 0.000 1.038 289 T CB -0.322 68.558 68.868 0.020 0.000 0.910 289 T HN 0.510 nan 8.240 nan 0.000 0.536 290 D N 1.802 122.242 120.400 0.067 0.000 2.751 290 D HA -0.208 4.431 4.640 -0.000 0.000 0.233 290 D C -0.554 175.834 176.300 0.148 0.000 1.149 290 D CA 1.126 55.171 54.000 0.075 0.000 0.682 290 D CB -1.116 39.721 40.800 0.061 0.000 1.068 290 D HN 0.730 nan 8.370 nan 0.000 0.429 291 Y N -0.258 120.030 120.300 -0.020 0.000 2.399 291 Y HA 0.306 4.855 4.550 -0.000 0.000 0.327 291 Y C -0.939 174.922 175.900 -0.064 0.000 1.111 291 Y CA -0.916 57.173 58.100 -0.018 0.000 1.047 291 Y CB 1.193 39.653 38.460 0.000 0.000 1.259 291 Y HN -0.274 nan 8.280 nan 0.000 0.434 292 K N 5.348 125.438 120.400 -0.517 0.000 2.211 292 K HA 0.570 4.890 4.320 -0.000 0.000 0.275 292 K C -1.183 175.001 176.600 -0.693 0.000 1.024 292 K CA -0.850 55.115 56.287 -0.537 0.000 0.887 292 K CB 1.770 33.907 32.500 -0.605 0.000 1.084 292 K HN 0.379 nan 8.250 nan 0.000 0.463 293 V N 4.723 124.396 119.914 -0.401 0.000 2.406 293 V HA 0.175 4.295 4.120 -0.000 0.000 0.272 293 V C -0.566 175.287 176.094 -0.401 0.000 1.043 293 V CA -0.696 61.463 62.300 -0.235 0.000 0.915 293 V CB -0.150 31.654 31.823 -0.032 0.000 0.988 293 V HN 0.548 nan 8.190 nan 0.000 0.466 294 Y N 2.757 122.945 120.300 -0.187 0.000 2.320 294 Y HA 0.688 5.238 4.550 -0.000 0.000 0.324 294 Y C 0.910 176.668 175.900 -0.237 0.000 1.190 294 Y CA 0.197 58.156 58.100 -0.236 0.000 1.215 294 Y CB 1.703 39.964 38.460 -0.333 0.000 1.221 294 Y HN 0.732 nan 8.280 nan 0.000 0.486 295 G N -0.050 108.700 108.800 -0.082 0.000 2.714 295 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 295 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 295 G C -1.402 173.414 174.900 -0.140 0.000 1.308 295 G CA -0.781 44.249 45.100 -0.116 0.000 0.964 295 G HN 0.524 nan 8.290 nan 0.000 0.484 296 T N -1.144 113.338 114.554 -0.121 0.000 2.932 296 T HA 0.404 4.754 4.350 -0.000 0.000 0.318 296 T C -0.891 173.783 174.700 -0.043 0.000 1.265 296 T CA -0.596 61.446 62.100 -0.097 0.000 1.036 296 T CB 1.801 70.595 68.868 -0.124 0.000 1.209 296 T HN 0.333 nan 8.240 nan 0.000 0.484 297 D N 2.124 122.506 120.400 -0.030 0.000 2.340 297 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 297 D C -0.322 175.981 176.300 0.005 0.000 1.081 297 D CA 0.102 54.095 54.000 -0.011 0.000 0.842 297 D CB 0.608 41.401 40.800 -0.013 0.000 0.934 297 D HN 0.450 nan 8.370 nan 0.000 0.511 298 D N 0.804 121.211 120.400 0.012 0.000 2.472 298 D HA 0.124 4.763 4.640 -0.000 0.000 0.248 298 D C 1.064 177.407 176.300 0.071 0.000 1.271 298 D CA -0.326 53.691 54.000 0.029 0.000 0.888 298 D CB 0.499 41.301 40.800 0.004 0.000 1.337 298 D HN -0.099 nan 8.370 nan 0.000 0.526 299 L N 1.439 122.729 121.223 0.113 0.000 2.131 299 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 299 L C 2.445 179.402 176.870 0.145 0.000 1.092 299 L CA 1.435 56.396 54.840 0.202 0.000 0.759 299 L CB -0.094 42.141 42.059 0.293 0.000 0.903 299 L HN 0.390 nan 8.230 nan 0.000 0.435 300 A N -0.694 122.180 122.820 0.090 0.000 1.933 300 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 300 A C 2.201 179.775 177.584 -0.016 0.000 1.175 300 A CA 1.897 53.949 52.037 0.025 0.000 0.628 300 A CB -0.386 18.623 19.000 0.016 0.000 0.814 300 A HN 0.354 nan 8.150 nan 0.000 0.444 301 M N -1.149 118.448 119.600 -0.006 0.000 2.236 301 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 301 M C 1.877 178.127 176.300 -0.084 0.000 1.070 301 M CA 1.103 56.367 55.300 -0.060 0.000 1.137 301 M CB -0.603 31.942 32.600 -0.092 0.000 1.378 301 M HN 0.698 nan 8.290 nan 0.000 0.426 302 W N 0.639 121.823 121.300 -0.194 0.000 2.335 302 W HA -0.304 4.356 4.660 -0.000 0.000 0.311 302 W C 1.742 178.178 176.519 -0.137 0.000 1.213 302 W CA 1.856 59.091 57.345 -0.183 0.000 1.274 302 W CB -0.744 28.628 29.460 -0.147 0.000 1.148 302 W HN 0.412 nan 8.180 nan 0.000 0.498 303 N N 1.012 119.459 118.700 -0.421 0.000 2.104 303 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 303 N C 1.996 177.237 175.510 -0.449 0.000 1.024 303 N CA 2.825 55.508 53.050 -0.612 0.000 0.853 303 N CB -0.715 37.443 38.487 -0.548 0.000 1.008 303 N HN 0.143 nan 8.380 nan 0.000 0.424 304 A N -0.686 121.997 122.820 -0.229 0.000 1.877 304 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 304 A C 1.952 179.445 177.584 -0.152 0.000 1.186 304 A CA 1.209 53.190 52.037 -0.093 0.000 0.620 304 A CB -1.111 17.857 19.000 -0.053 0.000 0.822 304 A HN 0.457 nan 8.150 nan 0.000 0.443 305 Y N -0.120 119.909 120.300 -0.452 0.000 2.145 305 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 305 Y C 2.961 178.626 175.900 -0.391 0.000 1.145 305 Y CA 0.622 58.489 58.100 -0.388 0.000 1.148 305 Y CB -0.814 37.477 38.460 -0.283 0.000 0.981 305 Y HN 0.325 nan 8.280 nan 0.000 0.507 306 A N -0.218 122.287 122.820 -0.526 0.000 1.933 306 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 306 A C 2.450 179.894 177.584 -0.234 0.000 1.175 306 A CA 1.822 53.559 52.037 -0.501 0.000 0.628 306 A CB -1.174 17.269 19.000 -0.929 0.000 0.814 306 A HN 0.396 nan 8.150 nan 0.000 0.444 307 A N -0.219 122.448 122.820 -0.254 0.000 1.930 307 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 307 A C 2.476 179.985 177.584 -0.124 0.000 1.175 307 A CA 1.885 53.837 52.037 -0.142 0.000 0.627 307 A CB -0.905 18.103 19.000 0.014 0.000 0.815 307 A HN 1.007 nan 8.150 nan 0.000 0.443 308 A N -0.395 122.364 122.820 -0.101 0.000 1.902 308 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 308 A C 2.396 179.894 177.584 -0.143 0.000 1.181 308 A CA 1.849 53.833 52.037 -0.089 0.000 0.623 308 A CB -1.351 17.602 19.000 -0.078 0.000 0.818 308 A HN 0.713 nan 8.150 nan 0.000 0.443 309 G N -0.247 108.466 108.800 -0.145 0.000 2.422 309 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 309 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 309 G C 1.471 176.055 174.900 -0.528 0.000 1.146 309 G CA 1.196 46.227 45.100 -0.115 0.000 0.769 309 G HN 0.475 nan 8.290 nan 0.000 0.547 310 L N 0.148 120.841 121.223 -0.884 0.000 2.017 310 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 310 L C 2.665 179.246 176.870 -0.482 0.000 1.073 310 L CA 2.369 56.549 54.840 -1.100 0.000 0.745 310 L CB -0.438 41.210 42.059 -0.686 0.000 0.894 310 L HN 0.273 nan 8.230 nan 0.000 0.432 311 M N -0.300 119.132 119.600 -0.281 0.000 2.117 311 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 311 M C 2.170 178.389 176.300 -0.135 0.000 1.065 311 M CA 2.089 57.297 55.300 -0.153 0.000 1.114 311 M CB -0.747 31.797 32.600 -0.093 0.000 1.361 311 M HN 0.288 nan 8.290 nan 0.000 0.408 312 A N -0.346 122.388 122.820 -0.143 0.000 1.930 312 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 312 A C 2.359 179.892 177.584 -0.085 0.000 1.175 312 A CA 1.894 53.869 52.037 -0.102 0.000 0.627 312 A CB -1.386 17.565 19.000 -0.082 0.000 0.815 312 A HN 0.644 nan 8.150 nan 0.000 0.443 313 A N -1.025 121.727 122.820 -0.113 0.000 1.930 313 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 313 A C 2.277 179.842 177.584 -0.031 0.000 1.175 313 A CA 2.204 54.219 52.037 -0.038 0.000 0.627 313 A CB -1.117 17.886 19.000 0.005 0.000 0.815 313 A HN 0.423 nan 8.150 nan 0.000 0.443 314 T N 0.046 114.558 114.554 -0.070 0.000 2.737 314 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 314 T C 1.936 176.623 174.700 -0.022 0.000 1.038 314 T CA 1.778 63.859 62.100 -0.032 0.000 1.144 314 T CB -0.298 68.547 68.868 -0.037 0.000 0.866 314 T HN 0.453 nan 8.240 nan 0.000 0.434 315 M N 0.476 120.052 119.600 -0.040 0.000 2.159 315 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 315 M C 2.373 178.651 176.300 -0.036 0.000 1.063 315 M CA 1.100 56.376 55.300 -0.040 0.000 1.110 315 M CB -0.406 32.157 32.600 -0.062 0.000 1.374 315 M HN 0.088 nan 8.290 nan 0.000 0.411 316 V N 0.380 120.274 119.914 -0.034 0.000 2.379 316 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 316 V C 2.046 178.137 176.094 -0.005 0.000 1.044 316 V CA 1.839 64.125 62.300 -0.023 0.000 1.036 316 V CB -0.692 31.122 31.823 -0.016 0.000 0.664 316 V HN 0.472 nan 8.190 nan 0.000 0.453 317 N N 0.005 118.709 118.700 0.007 0.000 2.148 317 N HA -0.130 4.609 4.740 -0.000 0.000 0.186 317 N C 1.855 177.375 175.510 0.016 0.000 1.031 317 N CA 1.364 54.425 53.050 0.019 0.000 0.848 317 N CB -0.116 38.393 38.487 0.037 0.000 1.005 317 N HN 0.297 nan 8.380 nan 0.000 0.427 318 Q N -0.550 119.259 119.800 0.015 0.000 2.245 318 Q HA 0.240 4.580 4.340 -0.000 0.000 0.201 318 Q C 1.854 177.859 176.000 0.009 0.000 0.955 318 Q CA 1.085 56.898 55.803 0.017 0.000 0.870 318 Q CB -0.683 28.069 28.738 0.024 0.000 0.945 318 Q HN 0.458 nan 8.270 nan 0.000 0.461 319 G N 0.082 108.881 108.800 -0.001 0.000 2.408 319 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 319 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 319 G C 1.438 176.335 174.900 -0.006 0.000 1.150 319 G CA 0.804 45.899 45.100 -0.007 0.000 0.776 319 G HN 0.444 nan 8.290 nan 0.000 0.542 320 A N 1.058 123.876 122.820 -0.004 0.000 1.898 320 A HA 0.341 4.661 4.320 -0.000 0.000 0.216 320 A C 2.698 180.283 177.584 0.003 0.000 1.181 320 A CA 2.087 54.122 52.037 -0.002 0.000 0.620 320 A CB -0.579 18.421 19.000 -0.000 0.000 0.819 320 A HN 0.739 nan 8.150 nan 0.000 0.442 321 A N -1.849 120.975 122.820 0.007 0.000 2.119 321 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 321 A C 1.135 178.725 177.584 0.010 0.000 1.152 321 A CA 0.535 52.578 52.037 0.010 0.000 0.708 321 A CB -0.177 18.832 19.000 0.016 0.000 0.805 321 A HN 0.335 nan 8.150 nan 0.000 0.460 322 R N -1.775 118.730 120.500 0.009 0.000 3.484 322 R HA -0.217 4.123 4.340 -0.000 0.000 0.260 322 R C -0.088 176.221 176.300 0.015 0.000 1.053 322 R CA 0.959 57.065 56.100 0.010 0.000 0.703 322 R CB -2.810 27.494 30.300 0.007 0.000 1.089 322 R HN 1.142 nan 8.270 nan 0.000 0.459 323 A N -1.403 121.428 122.820 0.019 0.000 2.437 323 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 323 A C 0.669 178.271 177.584 0.030 0.000 1.038 323 A CA 0.058 52.109 52.037 0.023 0.000 0.708 323 A CB 1.671 20.683 19.000 0.021 0.000 1.251 323 A HN 0.182 nan 8.150 nan 0.000 0.409 324 A N 1.466 124.309 122.820 0.038 0.000 2.072 324 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 324 A C 1.853 179.466 177.584 0.048 0.000 1.156 324 A CA 1.347 53.415 52.037 0.052 0.000 0.701 324 A CB -0.445 18.597 19.000 0.071 0.000 0.816 324 A HN 1.016 nan 8.150 nan 0.000 0.458 325 Q N -0.570 119.249 119.800 0.031 0.000 2.181 325 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 325 Q C 1.639 177.648 176.000 0.015 0.000 0.980 325 Q CA 1.637 57.441 55.803 0.001 0.000 0.862 325 Q CB -0.841 27.889 28.738 -0.014 0.000 0.905 325 Q HN 0.400 nan 8.270 nan 0.000 0.429 326 G N 1.033 109.856 108.800 0.039 0.000 2.776 326 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.209 326 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.209 326 G C 1.293 176.207 174.900 0.023 0.000 1.145 326 G CA 0.373 45.499 45.100 0.042 0.000 0.791 326 G HN 0.274 nan 8.290 nan 0.000 0.530 327 V N 1.768 121.692 119.914 0.017 0.000 2.490 327 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 327 V C 3.037 179.145 176.094 0.022 0.000 1.061 327 V CA 2.840 65.170 62.300 0.050 0.000 1.064 327 V CB -0.315 31.581 31.823 0.122 0.000 0.670 327 V HN 0.535 nan 8.190 nan 0.000 0.461 328 S N -1.151 114.437 115.700 -0.186 0.000 2.383 328 S HA -0.193 4.276 4.470 -0.000 0.000 0.227 328 S C 2.171 176.716 174.600 -0.092 0.000 1.026 328 S CA 1.810 59.815 58.200 -0.325 0.000 0.981 328 S CB -0.657 62.043 63.200 -0.833 0.000 0.818 328 S HN 0.604 nan 8.310 nan 0.000 0.472 329 S N 1.321 117.007 115.700 -0.023 0.000 2.357 329 S HA -0.085 4.385 4.470 -0.000 0.000 0.221 329 S C 1.976 176.671 174.600 0.158 0.000 1.031 329 S CA 1.721 59.986 58.200 0.107 0.000 0.982 329 S CB -1.165 62.114 63.200 0.132 0.000 0.853 329 S HN 0.705 nan 8.310 nan 0.000 0.458 330 T N 3.024 117.647 114.554 0.115 0.000 2.684 330 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 330 T C 1.737 176.507 174.700 0.116 0.000 1.036 330 T CA 1.549 63.727 62.100 0.129 0.000 1.148 330 T CB -0.505 68.411 68.868 0.079 0.000 0.863 330 T HN 0.313 nan 8.240 nan 0.000 0.436 331 L N 0.185 121.450 121.223 0.071 0.000 2.127 331 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 331 L C 2.425 179.311 176.870 0.026 0.000 1.089 331 L CA 0.950 55.826 54.840 0.061 0.000 0.757 331 L CB -0.458 41.658 42.059 0.096 0.000 0.899 331 L HN 0.254 nan 8.230 nan 0.000 0.434 332 L N -1.655 119.524 121.223 -0.074 0.000 2.022 332 L HA -0.206 4.134 4.340 -0.000 0.000 0.204 332 L C 2.371 179.034 176.870 -0.344 0.000 1.076 332 L CA 1.355 56.020 54.840 -0.292 0.000 0.749 332 L CB -0.189 41.525 42.059 -0.575 0.000 0.903 332 L HN 0.120 nan 8.230 nan 0.000 0.439 333 Y N -2.022 118.332 120.300 0.091 0.000 2.475 333 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 333 Y C 2.152 178.111 175.900 0.098 0.000 1.121 333 Y CA 0.687 58.836 58.100 0.083 0.000 1.257 333 Y CB -0.675 37.818 38.460 0.055 0.000 1.026 333 Y HN 0.240 nan 8.280 nan 0.000 0.555 334 Y N 1.247 121.604 120.300 0.095 0.000 2.128 334 Y HA -0.295 4.254 4.550 -0.000 0.000 0.284 334 Y C 2.028 177.952 175.900 0.040 0.000 1.154 334 Y CA 1.938 60.075 58.100 0.061 0.000 1.149 334 Y CB -0.380 38.093 38.460 0.022 0.000 0.976 334 Y HN 0.046 nan 8.280 nan 0.000 0.505 335 N N 0.111 118.890 118.700 0.131 0.000 2.250 335 N HA -0.153 4.587 4.740 -0.000 0.000 0.181 335 N C 1.452 176.959 175.510 -0.006 0.000 1.017 335 N CA 1.518 54.591 53.050 0.038 0.000 0.866 335 N CB -0.497 38.032 38.487 0.070 0.000 0.985 335 N HN 0.506 nan 8.380 nan 0.000 0.429 336 D N 0.946 121.366 120.400 0.033 0.000 2.097 336 D HA -0.041 4.598 4.640 -0.000 0.000 0.195 336 D C 2.137 178.568 176.300 0.219 0.000 0.989 336 D CA 0.763 54.842 54.000 0.132 0.000 0.827 336 D CB 0.033 40.928 40.800 0.157 0.000 0.966 336 D HN 0.110 nan 8.370 nan 0.000 0.456 337 L N 0.109 121.424 121.223 0.155 0.000 2.109 337 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 337 L C 2.526 179.429 176.870 0.056 0.000 1.086 337 L CA 0.518 55.443 54.840 0.141 0.000 0.760 337 L CB -0.253 41.853 42.059 0.079 0.000 0.910 337 L HN 0.178 nan 8.230 nan 0.000 0.437 338 I N -0.342 120.170 120.570 -0.096 0.000 2.493 338 I HA -0.246 3.923 4.170 -0.000 0.000 0.254 338 I C 2.292 178.409 176.117 -0.001 0.000 1.160 338 I CA 1.174 62.411 61.300 -0.105 0.000 1.445 338 I CB 0.110 37.945 38.000 -0.275 0.000 1.086 338 I HN 0.313 nan 8.210 nan 0.000 0.433 339 E N 0.047 120.219 120.200 -0.046 0.000 2.072 339 E HA -0.184 4.165 4.350 -0.000 0.000 0.190 339 E C 1.817 178.265 176.600 -0.254 0.000 0.982 339 E CA 1.188 57.491 56.400 -0.162 0.000 0.803 339 E CB -0.065 29.453 29.700 -0.304 0.000 0.755 339 E HN 0.438 nan 8.360 nan 0.000 0.453 340 F N 0.730 120.737 119.950 0.096 0.000 2.710 340 F HA -0.004 4.522 4.527 -0.000 0.000 0.298 340 F C 2.227 178.156 175.800 0.215 0.000 1.137 340 F CA 0.620 58.702 58.000 0.136 0.000 1.444 340 F CB 0.147 39.199 39.000 0.087 0.000 1.111 340 F HN -0.043 nan 8.300 nan 0.000 0.580 341 E N 0.015 120.354 120.200 0.233 0.000 2.230 341 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 341 E C 1.924 178.579 176.600 0.091 0.000 0.987 341 E CA 1.650 58.145 56.400 0.158 0.000 0.841 341 E CB -0.088 29.650 29.700 0.063 0.000 0.783 341 E HN 0.342 nan 8.360 nan 0.000 0.481 342 T N -5.527 109.078 114.554 0.085 0.000 2.989 342 T HA 0.327 4.677 4.350 -0.000 0.000 0.250 342 T C 1.606 176.375 174.700 0.114 0.000 0.981 342 T CA 0.411 62.549 62.100 0.063 0.000 0.980 342 T CB 0.334 69.104 68.868 -0.163 0.000 1.133 342 T HN 0.254 nan 8.240 nan 0.000 0.489 343 G N 1.604 110.453 108.800 0.083 0.000 2.159 343 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.256 343 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.256 343 G C -0.141 174.739 174.900 -0.033 0.000 0.977 343 G CA 0.357 45.486 45.100 0.048 0.000 0.652 343 G HN 0.663 nan 8.290 nan 0.000 0.531 344 L N 1.536 122.715 121.223 -0.073 0.000 2.334 344 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 344 L C -1.642 175.275 176.870 0.080 0.000 1.020 344 L CA -2.548 52.243 54.840 -0.082 0.000 0.812 344 L CB 1.839 43.645 42.059 -0.423 0.000 1.264 344 L HN -0.098 nan 8.230 nan 0.000 0.439 345 P HA 0.071 nan 4.420 nan 0.000 0.271 345 P C -0.615 176.799 177.300 0.191 0.000 1.218 345 P CA -0.323 62.884 63.100 0.178 0.000 0.780 345 P CB 0.985 32.865 31.700 0.300 0.000 0.901 346 S N 1.349 117.077 115.700 0.047 0.000 2.640 346 S HA 0.216 4.686 4.470 -0.000 0.000 0.262 346 S C 0.448 174.912 174.600 -0.226 0.000 1.232 346 S CA -0.806 57.369 58.200 -0.042 0.000 0.988 346 S CB -0.331 62.852 63.200 -0.029 0.000 1.034 346 S HN 0.277 nan 8.310 nan 0.000 0.569 347 V N 2.044 121.803 119.914 -0.259 0.000 2.617 347 V HA 0.103 4.223 4.120 -0.000 0.000 0.304 347 V C 0.728 176.532 176.094 -0.483 0.000 1.040 347 V CA 1.066 63.098 62.300 -0.448 0.000 1.149 347 V CB -0.531 31.099 31.823 -0.322 0.000 0.914 347 V HN 1.062 nan 8.190 nan 0.000 0.487 348 D N 4.088 124.020 120.400 -0.780 0.000 2.945 348 D HA -0.264 4.376 4.640 -0.000 0.000 0.225 348 D C 0.106 176.272 176.300 -0.223 0.000 1.158 348 D CA 0.803 54.462 54.000 -0.567 0.000 0.805 348 D CB -1.099 39.515 40.800 -0.309 0.000 1.098 348 D HN 0.659 nan 8.370 nan 0.000 0.426 349 F N -2.090 117.792 119.950 -0.113 0.000 3.074 349 F HA -0.164 4.363 4.527 -0.000 0.000 0.287 349 F C 1.785 177.570 175.800 -0.026 0.000 0.932 349 F CA 1.805 59.780 58.000 -0.041 0.000 0.995 349 F CB -1.650 37.340 39.000 -0.016 0.000 0.966 349 F HN 0.412 nan 8.300 nan 0.000 0.721 350 G N -1.340 107.490 108.800 0.049 0.000 2.213 350 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.226 350 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.226 350 G C 1.213 176.135 174.900 0.037 0.000 0.992 350 G CA 0.190 45.316 45.100 0.043 0.000 0.632 350 G HN 0.459 nan 8.290 nan 0.000 0.511 351 K N 0.232 120.661 120.400 0.047 0.000 2.217 351 K HA 0.205 4.524 4.320 -0.000 0.000 0.202 351 K C 2.444 179.087 176.600 0.071 0.000 1.051 351 K CA 1.318 57.648 56.287 0.073 0.000 0.952 351 K CB -0.003 32.560 32.500 0.106 0.000 0.736 351 K HN 0.351 nan 8.250 nan 0.000 0.453 352 V N 1.449 121.384 119.914 0.034 0.000 2.379 352 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 352 V C 2.258 178.376 176.094 0.041 0.000 1.044 352 V CA 1.639 63.967 62.300 0.047 0.000 1.036 352 V CB -0.330 31.505 31.823 0.020 0.000 0.664 352 V HN 0.370 nan 8.190 nan 0.000 0.453 353 E N 0.438 120.648 120.200 0.015 0.000 2.077 353 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 353 E C 2.278 178.877 176.600 -0.003 0.000 0.989 353 E CA 1.415 57.809 56.400 -0.010 0.000 0.800 353 E CB -0.413 29.274 29.700 -0.023 0.000 0.746 353 E HN 0.581 nan 8.360 nan 0.000 0.452 354 G N -0.189 108.620 108.800 0.016 0.000 2.421 354 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 354 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 354 G C 1.624 176.549 174.900 0.041 0.000 1.171 354 G CA 1.315 46.422 45.100 0.011 0.000 0.775 354 G HN 0.265 nan 8.290 nan 0.000 0.543 355 T N 1.694 116.304 114.554 0.092 0.000 2.720 355 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 355 T C 2.769 177.575 174.700 0.176 0.000 1.037 355 T CA 1.632 63.831 62.100 0.164 0.000 1.144 355 T CB -0.359 68.605 68.868 0.160 0.000 0.864 355 T HN 0.384 nan 8.240 nan 0.000 0.444 356 A N 0.766 123.667 122.820 0.136 0.000 1.930 356 A HA -0.004 4.315 4.320 -0.000 0.000 0.217 356 A C 2.572 180.211 177.584 0.091 0.000 1.175 356 A CA 1.096 53.222 52.037 0.147 0.000 0.627 356 A CB -0.867 18.165 19.000 0.052 0.000 0.815 356 A HN 0.362 nan 8.150 nan 0.000 0.443 357 V N -0.119 119.824 119.914 0.048 0.000 2.261 357 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 357 V C 2.820 178.993 176.094 0.132 0.000 1.047 357 V CA 2.126 64.445 62.300 0.032 0.000 1.015 357 V CB -1.400 30.418 31.823 -0.008 0.000 0.642 357 V HN 0.593 nan 8.190 nan 0.000 0.446 358 G N -1.084 107.838 108.800 0.202 0.000 2.408 358 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 358 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 358 G C 1.540 176.741 174.900 0.502 0.000 1.150 358 G CA 0.791 46.126 45.100 0.391 0.000 0.776 358 G HN 0.433 nan 8.290 nan 0.000 0.542 359 F N 2.595 122.622 119.950 0.128 0.000 2.134 359 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 359 F C 2.721 178.541 175.800 0.034 0.000 1.097 359 F CA 1.362 59.316 58.000 -0.077 0.000 1.264 359 F CB -0.670 38.200 39.000 -0.217 0.000 1.001 359 F HN 0.163 nan 8.300 nan 0.000 0.479 360 S N 0.597 116.294 115.700 -0.006 0.000 2.348 360 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 360 S C 1.879 176.604 174.600 0.208 0.000 1.033 360 S CA 1.410 59.597 58.200 -0.021 0.000 1.010 360 S CB -1.025 62.137 63.200 -0.062 0.000 0.891 360 S HN 0.512 nan 8.310 nan 0.000 0.442 361 F N 1.772 121.743 119.950 0.034 0.000 2.095 361 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 361 F C 1.325 177.137 175.800 0.021 0.000 1.104 361 F CA 1.176 59.157 58.000 -0.031 0.000 1.232 361 F CB -0.594 38.300 39.000 -0.177 0.000 0.987 361 F HN 0.147 nan 8.300 nan 0.000 0.475 362 F N 0.348 120.312 119.950 0.024 0.000 2.693 362 F HA 0.127 4.654 4.527 -0.000 0.000 0.303 362 F C 1.784 177.695 175.800 0.186 0.000 1.143 362 F CA 0.585 58.569 58.000 -0.026 0.000 1.389 362 F CB -0.627 38.478 39.000 0.174 0.000 1.060 362 F HN 0.134 nan 8.300 nan 0.000 0.535 363 S N -2.962 112.889 115.700 0.253 0.000 2.819 363 S HA 0.174 4.643 4.470 -0.000 0.000 0.249 363 S C 0.207 174.688 174.600 -0.198 0.000 1.030 363 S CA -0.176 58.081 58.200 0.095 0.000 1.052 363 S CB -0.453 62.724 63.200 -0.038 0.000 1.017 363 S HN 0.385 nan 8.310 nan 0.000 0.576 364 H N 1.411 120.488 119.070 0.011 0.000 3.124 364 H HA 0.455 5.011 4.556 -0.000 0.000 0.250 364 H C 0.300 175.628 175.328 -0.000 0.000 1.184 364 H CA 0.182 56.236 56.048 0.011 0.000 1.013 364 H CB 0.871 30.645 29.762 0.020 0.000 1.891 364 H HN 0.481 nan 8.280 nan 0.000 0.687 365 S N -0.281 115.431 115.700 0.020 0.000 2.806 365 S HA 0.317 4.787 4.470 -0.000 0.000 0.306 365 S C 0.902 175.425 174.600 -0.128 0.000 1.167 365 S CA -0.731 57.438 58.200 -0.052 0.000 0.847 365 S CB 0.947 64.063 63.200 -0.139 0.000 1.216 365 S HN 0.229 nan 8.310 nan 0.000 0.532 366 I N -2.179 118.221 120.570 -0.283 0.000 3.419 366 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 366 I C 1.176 177.106 176.117 -0.312 0.000 1.268 366 I CA 0.352 61.445 61.300 -0.345 0.000 1.414 366 I CB -0.405 37.302 38.000 -0.488 0.000 1.074 366 I HN 0.589 nan 8.210 nan 0.000 0.457 367 Y N 2.228 122.495 120.300 -0.054 0.000 2.517 367 Y HA 0.517 5.067 4.550 -0.000 0.000 0.281 367 Y C 1.530 177.559 175.900 0.215 0.000 1.125 367 Y CA 0.381 58.519 58.100 0.064 0.000 1.283 367 Y CB 0.095 38.564 38.460 0.015 0.000 1.042 367 Y HN 0.370 nan 8.280 nan 0.000 0.547 368 G N -2.222 106.789 108.800 0.351 0.000 2.367 368 G HA2 0.402 4.362 3.960 -0.000 0.000 0.272 368 G HA3 0.402 4.362 3.960 -0.000 0.000 0.272 368 G C 0.165 175.225 174.900 0.267 0.000 1.271 368 G CA -0.179 45.082 45.100 0.268 0.000 0.893 368 G HN 0.587 nan 8.290 nan 0.000 0.485 369 G N -1.033 107.831 108.800 0.106 0.000 2.561 369 G HA2 0.461 4.421 3.960 -0.000 0.000 0.289 369 G HA3 0.461 4.421 3.960 -0.000 0.000 0.289 369 G C 1.503 176.329 174.900 -0.124 0.000 1.169 369 G CA 1.793 46.915 45.100 0.036 0.000 0.980 369 G HN 3.038 nan 8.290 nan 0.000 0.550 370 G N -2.323 106.505 108.800 0.047 0.000 2.332 370 G HA2 0.617 4.577 3.960 -0.000 0.000 0.265 370 G HA3 0.617 4.577 3.960 -0.000 0.000 0.265 370 G C 0.463 175.472 174.900 0.181 0.000 1.329 370 G CA 0.745 45.832 45.100 -0.022 0.000 0.949 370 G HN 2.301 nan 8.290 nan 0.000 0.476 371 G N -0.159 108.728 108.800 0.145 0.000 2.606 371 G HA2 0.504 4.463 3.960 -0.000 0.000 0.252 371 G HA3 0.504 4.463 3.960 -0.000 0.000 0.252 371 G C -0.875 174.268 174.900 0.405 0.000 1.206 371 G CA -0.092 45.144 45.100 0.228 0.000 0.861 371 G HN 0.426 nan 8.290 nan 0.000 0.561 372 P HA -0.116 nan 4.420 nan 0.000 0.217 372 P C 1.926 179.455 177.300 0.382 0.000 1.148 372 P CA 1.712 65.137 63.100 0.540 0.000 0.828 372 P CB 0.135 32.055 31.700 0.366 0.000 0.783 373 G N -0.131 108.802 108.800 0.220 0.000 2.534 373 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 373 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 373 G C 1.155 176.065 174.900 0.017 0.000 1.128 373 G CA 0.522 45.686 45.100 0.106 0.000 0.784 373 G HN 0.385 nan 8.290 nan 0.000 0.542 374 I N -3.327 117.222 120.570 -0.036 0.000 3.793 374 I HA 0.450 4.619 4.170 -0.000 0.000 0.315 374 I C 0.323 176.257 176.117 -0.303 0.000 1.275 374 I CA -1.198 59.973 61.300 -0.215 0.000 1.214 374 I CB -0.287 37.523 38.000 -0.316 0.000 1.018 374 I HN -0.157 nan 8.210 nan 0.000 0.439 375 F N 2.742 122.603 119.950 -0.148 0.000 2.375 375 F HA 0.487 5.014 4.527 -0.000 0.000 0.313 375 F C 0.639 176.340 175.800 -0.165 0.000 1.176 375 F CA -0.114 57.745 58.000 -0.235 0.000 1.142 375 F CB 0.465 39.200 39.000 -0.442 0.000 1.275 375 F HN 0.301 nan 8.300 nan 0.000 0.544 376 N N -2.087 116.664 118.700 0.084 0.000 3.227 376 N HA 0.328 5.068 4.740 -0.000 0.000 0.241 376 N C 0.028 175.552 175.510 0.024 0.000 1.480 376 N CA -0.533 52.522 53.050 0.008 0.000 0.886 376 N CB 0.625 39.099 38.487 -0.022 0.000 1.406 376 N HN 0.507 nan 8.380 nan 0.000 0.514 377 G N -0.933 107.858 108.800 -0.014 0.000 2.559 377 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.216 377 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.216 377 G C 0.789 175.742 174.900 0.088 0.000 1.126 377 G CA 0.828 45.922 45.100 -0.012 0.000 0.778 377 G HN 0.685 nan 8.290 nan 0.000 0.543 378 N N -0.694 118.076 118.700 0.117 0.000 2.299 378 N HA -0.026 4.713 4.740 -0.000 0.000 0.187 378 N C 0.494 176.034 175.510 0.050 0.000 1.099 378 N CA -0.355 52.800 53.050 0.175 0.000 0.867 378 N CB -0.114 38.450 38.487 0.127 0.000 0.974 378 N HN 0.221 nan 8.380 nan 0.000 0.477 379 H N 0.624 119.681 119.070 -0.022 0.000 2.764 379 H HA -0.008 4.548 4.556 -0.000 0.000 0.341 379 H C 1.256 176.552 175.328 -0.052 0.000 1.072 379 H CA 0.065 56.087 56.048 -0.043 0.000 1.444 379 H CB 0.909 30.686 29.762 0.025 0.000 1.458 379 H HN 0.119 nan 8.280 nan 0.000 0.572 380 I N 5.309 125.891 120.570 0.020 0.000 2.423 380 I HA -0.240 3.929 4.170 -0.000 0.000 0.254 380 I C 1.834 178.087 176.117 0.226 0.000 1.151 380 I CA 1.083 62.409 61.300 0.044 0.000 1.421 380 I CB -0.164 37.816 38.000 -0.034 0.000 1.079 380 I HN 0.460 nan 8.210 nan 0.000 0.431 381 V N 0.003 120.156 119.914 0.398 0.000 2.591 381 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 381 V C 1.744 178.004 176.094 0.276 0.000 1.053 381 V CA 1.911 64.415 62.300 0.339 0.000 1.068 381 V CB -1.080 30.892 31.823 0.249 0.000 0.689 381 V HN 0.675 nan 8.190 nan 0.000 0.462 382 T N -1.705 112.913 114.554 0.106 0.000 3.296 382 T HA 0.183 4.532 4.350 -0.000 0.000 0.285 382 T C 1.214 175.869 174.700 -0.074 0.000 1.014 382 T CA -0.307 61.773 62.100 -0.033 0.000 0.920 382 T CB -0.084 68.638 68.868 -0.243 0.000 1.143 382 T HN 0.607 nan 8.240 nan 0.000 0.522 383 R N -0.095 120.262 120.500 -0.239 0.000 2.300 383 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 383 R C 1.423 177.601 176.300 -0.203 0.000 0.920 383 R CA 0.075 56.066 56.100 -0.181 0.000 1.046 383 R CB -0.544 29.698 30.300 -0.097 0.000 0.984 383 R HN 0.394 nan 8.270 nan 0.000 0.493 384 H N 0.676 119.806 119.070 0.100 0.000 2.403 384 H HA 0.064 4.620 4.556 -0.000 0.000 0.298 384 H C 0.605 175.988 175.328 0.092 0.000 1.059 384 H CA 0.846 56.952 56.048 0.096 0.000 1.363 384 H CB -0.061 29.752 29.762 0.085 0.000 1.410 384 H HN 0.133 nan 8.280 nan 0.000 0.528 385 S N 1.601 117.409 115.700 0.180 0.000 2.549 385 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 385 S C 0.568 175.257 174.600 0.148 0.000 1.321 385 S CA -0.614 57.689 58.200 0.172 0.000 1.054 385 S CB 0.473 63.772 63.200 0.165 0.000 0.899 385 S HN 0.066 nan 8.310 nan 0.000 0.497 386 K N 3.532 124.069 120.400 0.229 0.000 2.758 386 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 386 K C 1.027 177.665 176.600 0.064 0.000 1.268 386 K CA 0.408 56.800 56.287 0.175 0.000 1.228 386 K CB -0.304 32.367 32.500 0.286 0.000 1.715 386 K HN 0.997 nan 8.250 nan 0.000 0.334 387 G N 0.243 108.999 108.800 -0.072 0.000 2.184 387 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.206 387 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.206 387 G C 0.414 175.070 174.900 -0.406 0.000 0.995 387 G CA -0.474 44.456 45.100 -0.283 0.000 0.651 387 G HN 0.399 nan 8.290 nan 0.000 0.511 388 F N 0.572 120.506 119.950 -0.028 0.000 2.704 388 F HA 0.608 5.135 4.527 -0.000 0.000 0.304 388 F C 2.239 178.005 175.800 -0.058 0.000 1.094 388 F CA 1.033 59.002 58.000 -0.052 0.000 1.275 388 F CB 0.450 39.404 39.000 -0.077 0.000 1.073 388 F HN 0.314 nan 8.300 nan 0.000 0.586 389 A N -0.056 122.813 122.820 0.082 0.000 1.969 389 A HA 0.148 4.468 4.320 -0.000 0.000 0.205 389 A C 2.010 179.575 177.584 -0.032 0.000 1.364 389 A CA 0.345 52.400 52.037 0.030 0.000 0.756 389 A CB -0.428 18.587 19.000 0.025 0.000 0.988 389 A HN 0.070 nan 8.150 nan 0.000 0.490 390 I N 0.810 121.338 120.570 -0.070 0.000 2.264 390 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 390 I C -0.727 175.351 176.117 -0.065 0.000 1.111 390 I CA 1.490 62.731 61.300 -0.098 0.000 1.382 390 I CB -2.062 35.876 38.000 -0.102 0.000 1.060 390 I HN 0.150 nan 8.210 nan 0.000 0.418 391 P HA -0.101 nan 4.420 nan 0.000 0.218 391 P C 1.992 179.276 177.300 -0.025 0.000 1.148 391 P CA 1.360 64.434 63.100 -0.044 0.000 0.822 391 P CB -0.079 31.590 31.700 -0.052 0.000 0.784 392 C N -1.652 117.636 119.300 -0.020 0.000 2.435 392 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 392 C C 2.700 177.704 174.990 0.023 0.000 1.321 392 C CA 0.548 59.562 59.018 -0.007 0.000 1.752 392 C CB -1.461 26.273 27.740 -0.009 0.000 1.959 392 C HN 0.120 nan 8.230 nan 0.000 0.500 393 V N 1.602 121.530 119.914 0.024 0.000 2.427 393 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 393 V C 2.721 178.841 176.094 0.043 0.000 1.051 393 V CA 2.095 64.430 62.300 0.058 0.000 1.048 393 V CB -1.303 30.511 31.823 -0.015 0.000 0.666 393 V HN 0.579 nan 8.190 nan 0.000 0.456 394 A N 0.304 123.130 122.820 0.010 0.000 1.902 394 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 394 A C 2.460 180.055 177.584 0.018 0.000 1.181 394 A CA 2.045 54.088 52.037 0.010 0.000 0.623 394 A CB -0.817 18.178 19.000 -0.007 0.000 0.818 394 A HN 0.555 nan 8.150 nan 0.000 0.443 395 A N -0.055 122.772 122.820 0.013 0.000 1.883 395 A HA 0.110 4.429 4.320 -0.000 0.000 0.217 395 A C 2.527 180.123 177.584 0.020 0.000 1.186 395 A CA 2.310 54.354 52.037 0.011 0.000 0.624 395 A CB -1.091 17.908 19.000 -0.002 0.000 0.822 395 A HN 1.089 nan 8.150 nan 0.000 0.444 396 A N -1.198 121.641 122.820 0.033 0.000 1.902 396 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 396 A C 2.162 179.774 177.584 0.048 0.000 1.181 396 A CA 2.007 54.070 52.037 0.043 0.000 0.623 396 A CB -0.458 18.582 19.000 0.068 0.000 0.818 396 A HN 0.416 nan 8.150 nan 0.000 0.443 397 M N -0.484 119.150 119.600 0.056 0.000 2.229 397 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 397 M C 2.412 178.737 176.300 0.042 0.000 1.063 397 M CA 1.293 56.626 55.300 0.056 0.000 1.114 397 M CB -1.388 31.250 32.600 0.063 0.000 1.387 397 M HN 0.498 nan 8.290 nan 0.000 0.420 398 A N -0.241 122.600 122.820 0.034 0.000 1.969 398 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 398 A C 2.183 179.782 177.584 0.025 0.000 1.169 398 A CA 1.123 53.178 52.037 0.030 0.000 0.635 398 A CB -0.689 18.327 19.000 0.027 0.000 0.810 398 A HN 0.478 nan 8.150 nan 0.000 0.445 399 L N -0.343 120.894 121.223 0.023 0.000 2.509 399 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 399 L C 0.717 177.598 176.870 0.019 0.000 1.123 399 L CA -0.070 54.780 54.840 0.016 0.000 0.856 399 L CB -0.111 41.954 42.059 0.010 0.000 0.985 399 L HN 0.371 nan 8.230 nan 0.000 0.456 400 D N 0.732 121.147 120.400 0.025 0.000 2.458 400 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 400 D C 0.625 176.937 176.300 0.020 0.000 1.146 400 D CA 0.318 54.333 54.000 0.025 0.000 0.877 400 D CB 1.803 42.623 40.800 0.033 0.000 1.176 400 D HN 0.147 nan 8.370 nan 0.000 0.461 401 A N 2.642 125.471 122.820 0.015 0.000 2.308 401 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 401 A C 1.180 178.769 177.584 0.008 0.000 1.216 401 A CA 0.605 52.649 52.037 0.011 0.000 0.864 401 A CB 0.369 19.374 19.000 0.009 0.000 0.902 401 A HN 0.759 nan 8.150 nan 0.000 0.499 402 G N -0.944 107.861 108.800 0.009 0.000 2.263 402 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.207 402 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.207 402 G C 0.509 175.408 174.900 -0.002 0.000 1.072 402 G CA 0.616 45.718 45.100 0.002 0.000 0.800 402 G HN 0.873 nan 8.290 nan 0.000 0.491 403 T N -2.809 111.748 114.554 0.005 0.000 3.044 403 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 403 T C 0.700 175.400 174.700 0.001 0.000 1.081 403 T CA 0.326 62.427 62.100 0.003 0.000 1.040 403 T CB 0.494 69.368 68.868 0.010 0.000 0.962 403 T HN 0.217 nan 8.240 nan 0.000 0.506 404 Q N 0.698 120.501 119.800 0.005 0.000 2.241 404 Q HA 0.412 4.752 4.340 -0.000 0.000 0.254 404 Q C 0.770 176.748 176.000 -0.037 0.000 0.917 404 Q CA -0.516 55.295 55.803 0.013 0.000 0.919 404 Q CB 1.753 30.520 28.738 0.048 0.000 1.237 404 Q HN 0.196 nan 8.270 nan 0.000 0.434 405 M N 0.845 120.399 119.600 -0.077 0.000 2.123 405 M HA 0.020 4.499 4.480 -0.000 0.000 0.263 405 M C 0.474 176.513 176.300 -0.435 0.000 1.069 405 M CA 1.218 56.355 55.300 -0.271 0.000 1.133 405 M CB -0.236 32.149 32.600 -0.358 0.000 1.356 405 M HN 0.431 nan 8.290 nan 0.000 0.415 406 F N 1.627 121.577 119.950 -0.001 0.000 2.560 406 F HA 0.176 4.703 4.527 -0.001 0.000 0.338 406 F C 1.173 176.974 175.800 0.002 0.000 1.201 406 F CA -0.799 57.199 58.000 -0.005 0.000 1.291 406 F CB -0.586 38.404 39.000 -0.017 0.000 1.627 406 F HN 0.001 nan 8.300 nan 0.000 0.588 407 S N 0.214 115.950 115.700 0.060 0.000 2.681 407 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 407 S C -1.796 172.844 174.600 0.066 0.000 1.209 407 S CA -1.235 56.998 58.200 0.055 0.000 0.988 407 S CB 1.254 64.464 63.200 0.017 0.000 1.006 407 S HN 0.089 nan 8.310 nan 0.000 0.558 408 P HA -0.039 nan 4.420 nan 0.000 0.218 408 P C 0.908 178.245 177.300 0.063 0.000 1.148 408 P CA 1.145 64.285 63.100 0.068 0.000 0.822 408 P CB -0.066 31.670 31.700 0.060 0.000 0.784 409 E N -0.440 119.786 120.200 0.042 0.000 2.153 409 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 409 E C 2.052 178.671 176.600 0.031 0.000 0.988 409 E CA 1.539 57.958 56.400 0.031 0.000 0.811 409 E CB -0.919 28.789 29.700 0.014 0.000 0.746 409 E HN 0.203 nan 8.360 nan 0.000 0.466 410 A N 0.021 122.860 122.820 0.032 0.000 1.984 410 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 410 A C 2.249 179.884 177.584 0.085 0.000 1.173 410 A CA 1.523 53.580 52.037 0.033 0.000 0.673 410 A CB -0.374 18.616 19.000 -0.016 0.000 0.830 410 A HN 0.353 nan 8.150 nan 0.000 0.453 411 T N -4.920 109.699 114.554 0.109 0.000 3.014 411 T HA 0.186 4.535 4.350 -0.000 0.000 0.250 411 T C 0.886 175.684 174.700 0.164 0.000 1.060 411 T CA 1.001 63.180 62.100 0.132 0.000 1.040 411 T CB 0.194 69.129 68.868 0.112 0.000 0.971 411 T HN 0.155 nan 8.240 nan 0.000 0.497 412 S N 0.269 116.054 115.700 0.141 0.000 3.021 412 S HA 0.425 4.895 4.470 -0.000 0.000 0.252 412 S C 1.751 176.387 174.600 0.061 0.000 0.996 412 S CA -0.241 58.047 58.200 0.146 0.000 1.084 412 S CB 0.504 63.861 63.200 0.261 0.000 1.021 412 S HN 0.567 nan 8.310 nan 0.000 0.566 413 G N 2.170 111.003 108.800 0.054 0.000 2.440 413 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 413 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 413 G C 1.301 176.221 174.900 0.034 0.000 1.154 413 G CA 0.897 46.021 45.100 0.040 0.000 0.767 413 G HN 0.450 nan 8.290 nan 0.000 0.552 414 L N 0.771 122.009 121.223 0.025 0.000 2.056 414 L HA 0.031 4.370 4.340 -0.000 0.000 0.207 414 L C 2.619 179.524 176.870 0.058 0.000 1.078 414 L CA 1.151 56.008 54.840 0.029 0.000 0.749 414 L CB -0.343 41.727 42.059 0.017 0.000 0.901 414 L HN 0.100 nan 8.230 nan 0.000 0.433 415 I N -0.098 120.470 120.570 -0.003 0.000 2.208 415 I HA -0.317 3.852 4.170 -0.000 0.000 0.245 415 I C 2.481 178.674 176.117 0.128 0.000 1.097 415 I CA 1.417 62.717 61.300 -0.001 0.000 1.363 415 I CB -1.362 36.397 38.000 -0.401 0.000 1.051 415 I HN 0.435 nan 8.210 nan 0.000 0.413 416 K N 1.121 121.563 120.400 0.070 0.000 2.009 416 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 416 K C 2.126 178.785 176.600 0.099 0.000 1.049 416 K CA 1.992 58.332 56.287 0.088 0.000 0.929 416 K CB -0.125 32.412 32.500 0.063 0.000 0.714 416 K HN 0.317 nan 8.250 nan 0.000 0.440 417 E N -0.160 120.087 120.200 0.078 0.000 2.110 417 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 417 E C 1.724 178.358 176.600 0.057 0.000 0.988 417 E CA 1.203 57.637 56.400 0.057 0.000 0.804 417 E CB 0.268 29.991 29.700 0.037 0.000 0.745 417 E HN 0.174 nan 8.360 nan 0.000 0.458 418 V N -0.381 119.585 119.914 0.086 0.000 2.436 418 V HA -0.068 4.052 4.120 -0.000 0.000 0.240 418 V C 1.696 177.792 176.094 0.005 0.000 1.040 418 V CA 1.012 63.322 62.300 0.018 0.000 1.052 418 V CB -0.405 31.406 31.823 -0.019 0.000 0.707 418 V HN 0.241 nan 8.190 nan 0.000 0.469 419 F N 1.463 121.446 119.950 0.055 0.000 2.407 419 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 419 F C 2.633 178.542 175.800 0.181 0.000 1.097 419 F CA 1.296 59.389 58.000 0.156 0.000 1.422 419 F CB -0.473 38.575 39.000 0.081 0.000 1.067 419 F HN 0.257 nan 8.300 nan 0.000 0.539 420 S N -0.910 114.937 115.700 0.246 0.000 2.515 420 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 420 S C 1.730 176.383 174.600 0.087 0.000 0.987 420 S CA 0.388 58.687 58.200 0.164 0.000 0.936 420 S CB -0.275 62.996 63.200 0.119 0.000 0.766 420 S HN 0.315 nan 8.310 nan 0.000 0.528 421 Q N 1.021 120.847 119.800 0.043 0.000 2.297 421 Q HA 0.166 4.506 4.340 -0.000 0.000 0.204 421 Q C 0.381 176.335 176.000 -0.076 0.000 0.962 421 Q CA 0.461 56.252 55.803 -0.019 0.000 0.879 421 Q CB -0.434 28.277 28.738 -0.045 0.000 0.947 421 Q HN 0.498 nan 8.270 nan 0.000 0.462 422 V N 3.400 123.244 119.914 -0.117 0.000 2.405 422 V HA -0.006 4.114 4.120 -0.000 0.000 0.264 422 V C 0.943 176.875 176.094 -0.269 0.000 1.048 422 V CA -0.149 61.955 62.300 -0.326 0.000 0.966 422 V CB 1.011 32.385 31.823 -0.747 0.000 1.015 422 V HN 0.122 nan 8.190 nan 0.000 0.477 423 D N 3.749 124.000 120.400 -0.248 0.000 2.149 423 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 423 D C 1.688 177.892 176.300 -0.159 0.000 0.990 423 D CA 1.409 55.334 54.000 -0.124 0.000 0.839 423 D CB 0.248 40.997 40.800 -0.084 0.000 0.948 423 D HN 0.753 nan 8.370 nan 0.000 0.460 424 E N -0.423 119.502 120.200 -0.459 0.000 2.435 424 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 424 E C 1.449 178.080 176.600 0.052 0.000 1.029 424 E CA 0.211 56.371 56.400 -0.400 0.000 0.865 424 E CB -0.128 29.220 29.700 -0.586 0.000 0.833 424 E HN 0.238 nan 8.360 nan 0.000 0.510 425 F N 0.319 120.248 119.950 -0.035 0.000 2.317 425 F HA 0.216 4.742 4.527 -0.001 0.000 0.293 425 F C 2.209 178.041 175.800 0.053 0.000 1.085 425 F CA 0.475 58.492 58.000 0.029 0.000 1.390 425 F CB -0.432 38.614 39.000 0.077 0.000 1.077 425 F HN -0.029 nan 8.300 nan 0.000 0.517 426 R N 0.514 121.154 120.500 0.233 0.000 2.093 426 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 426 R C 0.008 176.400 176.300 0.154 0.000 1.101 426 R CA 1.114 57.315 56.100 0.169 0.000 0.979 426 R CB 0.054 30.429 30.300 0.124 0.000 0.877 426 R HN 0.187 nan 8.270 nan 0.000 0.441 427 E N 0.145 120.460 120.200 0.192 0.000 3.786 427 E HA 0.143 4.493 4.350 -0.000 0.000 0.215 427 E C -2.127 174.635 176.600 0.269 0.000 1.188 427 E CA -1.560 54.958 56.400 0.195 0.000 1.248 427 E CB 1.749 31.557 29.700 0.180 0.000 1.260 427 E HN 0.291 nan 8.360 nan 0.000 0.426 428 P HA -0.167 nan 4.420 nan 0.000 0.219 428 P C 1.478 178.876 177.300 0.165 0.000 1.150 428 P CA 0.541 63.769 63.100 0.214 0.000 0.814 428 P CB 0.498 32.286 31.700 0.146 0.000 0.787 429 L N 0.742 122.025 121.223 0.099 0.000 2.046 429 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 429 L C 2.696 179.570 176.870 0.007 0.000 1.077 429 L CA 2.005 56.873 54.840 0.047 0.000 0.747 429 L CB -1.125 40.954 42.059 0.034 0.000 0.896 429 L HN -0.176 nan 8.230 nan 0.000 0.432 430 K N -1.676 118.701 120.400 -0.038 0.000 2.063 430 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 430 K C 2.089 178.527 176.600 -0.271 0.000 1.048 430 K CA 2.113 58.282 56.287 -0.197 0.000 0.928 430 K CB -0.357 31.944 32.500 -0.332 0.000 0.713 430 K HN 0.377 nan 8.250 nan 0.000 0.442 431 Y N 0.037 120.333 120.300 -0.007 0.000 2.286 431 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 431 Y C 2.196 178.088 175.900 -0.013 0.000 1.124 431 Y CA 0.651 58.744 58.100 -0.012 0.000 1.178 431 Y CB -0.080 38.373 38.460 -0.011 0.000 1.010 431 Y HN -0.152 nan 8.280 nan 0.000 0.536 432 V N -1.210 118.778 119.914 0.123 0.000 2.427 432 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 432 V C 2.144 178.248 176.094 0.018 0.000 1.051 432 V CA 1.361 63.697 62.300 0.061 0.000 1.048 432 V CB -0.766 31.084 31.823 0.046 0.000 0.666 432 V HN 0.211 nan 8.190 nan 0.000 0.456 433 V N -0.130 119.780 119.914 -0.007 0.000 2.307 433 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 433 V C 2.439 178.509 176.094 -0.041 0.000 1.045 433 V CA 2.007 64.287 62.300 -0.033 0.000 1.024 433 V CB -0.587 31.204 31.823 -0.054 0.000 0.651 433 V HN 0.592 nan 8.190 nan 0.000 0.449 434 E N 0.204 120.372 120.200 -0.053 0.000 2.058 434 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 434 E C 2.326 178.917 176.600 -0.015 0.000 0.997 434 E CA 1.436 57.807 56.400 -0.050 0.000 0.801 434 E CB -0.320 29.336 29.700 -0.073 0.000 0.746 434 E HN 0.597 nan 8.360 nan 0.000 0.450 435 A N 1.317 124.144 122.820 0.011 0.000 1.930 435 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 435 A C 2.367 179.952 177.584 0.002 0.000 1.175 435 A CA 1.578 53.625 52.037 0.016 0.000 0.627 435 A CB -0.534 18.485 19.000 0.031 0.000 0.815 435 A HN 0.296 nan 8.150 nan 0.000 0.443 436 A N -0.120 122.698 122.820 -0.003 0.000 1.933 436 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 436 A C 2.459 180.037 177.584 -0.010 0.000 1.175 436 A CA 1.990 54.023 52.037 -0.006 0.000 0.628 436 A CB -0.891 18.104 19.000 -0.009 0.000 0.814 436 A HN 1.019 nan 8.150 nan 0.000 0.444 437 A N -0.562 122.246 122.820 -0.020 0.000 1.930 437 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 437 A C 1.915 179.489 177.584 -0.017 0.000 1.175 437 A CA 1.890 53.913 52.037 -0.024 0.000 0.627 437 A CB -0.414 18.563 19.000 -0.038 0.000 0.815 437 A HN 0.501 nan 8.150 nan 0.000 0.443 438 E N 0.008 120.200 120.200 -0.013 0.000 2.077 438 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 438 E C 1.591 178.188 176.600 -0.005 0.000 0.989 438 E CA 1.515 57.910 56.400 -0.008 0.000 0.800 438 E CB -0.252 29.446 29.700 -0.003 0.000 0.746 438 E HN 0.818 nan 8.360 nan 0.000 0.452 439 I N -2.335 118.233 120.570 -0.003 0.000 3.855 439 I HA 0.210 4.380 4.170 -0.000 0.000 0.327 439 I C 1.614 177.731 176.117 0.001 0.000 1.359 439 I CA -0.101 61.198 61.300 -0.001 0.000 1.142 439 I CB 0.216 38.216 38.000 -0.001 0.000 1.041 439 I HN -0.082 nan 8.210 nan 0.000 0.403 440 K N 3.146 123.546 120.400 -0.000 0.000 2.001 440 K HA -0.206 4.113 4.320 -0.000 0.000 0.214 440 K C 1.040 177.644 176.600 0.007 0.000 1.050 440 K CA 2.652 58.940 56.287 0.003 0.000 0.934 440 K CB -0.155 32.343 32.500 -0.003 0.000 0.718 440 K HN 0.672 nan 8.250 nan 0.000 0.443 441 N N 0.054 118.756 118.700 0.003 0.000 2.322 441 N HA 0.021 4.761 4.740 -0.000 0.000 0.216 441 N C 0.263 175.776 175.510 0.004 0.000 1.144 441 N CA -0.005 53.048 53.050 0.005 0.000 0.830 441 N CB 0.832 39.321 38.487 0.003 0.000 1.034 441 N HN 0.300 nan 8.380 nan 0.000 0.484 442 E N -0.091 120.111 120.200 0.004 0.000 2.415 442 E HA 0.109 4.459 4.350 -0.000 0.000 0.197 442 E C 0.344 176.947 176.600 0.004 0.000 1.007 442 E CA -0.023 56.379 56.400 0.003 0.000 0.890 442 E CB 0.462 30.162 29.700 0.001 0.000 0.891 442 E HN 0.314 nan 8.360 nan 0.000 0.496 443 I N 0.000 120.575 120.570 0.009 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 443 I CA 0.000 61.307 61.300 0.012 0.000 1.566 443 I CB 0.000 38.015 38.000 0.025 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494