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 1bry_1_Y DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAT TTSYGVFIKN LREALPYERK VYNIPLLRSS ISGSGRYTLL DATA SEQUENCE HLTNYADETI SVAVDVTNVY IMGYLAGDVS YFFNEASATE AAKFVFKDAK DATA SEQUENCE KKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLY YYTASSAASA DATA SEQUENCE LLVLIQSTAE SARYKFIEQQ IGKRVDKTFL PSLATISLEN NWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLIDGNN QRVSITNASA RVVTSNIALL LNRNNIA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.387 176.300 0.146 0.000 2.045 1 D CA 0.000 54.077 54.000 0.128 0.000 0.868 1 D CB 0.000 40.946 40.800 0.244 0.000 0.688 2 V N -2.026 117.976 119.914 0.148 0.000 2.962 2 V HA 0.976 5.095 4.120 -0.001 0.000 0.313 2 V C -0.506 175.751 176.094 0.272 0.000 1.099 2 V CA -0.456 61.974 62.300 0.217 0.000 0.971 2 V CB 2.119 34.074 31.823 0.219 0.000 1.028 2 V HN 0.481 nan 8.190 nan 0.000 0.430 3 S N 2.393 118.267 115.700 0.289 0.000 2.599 3 S HA 0.908 5.377 4.470 -0.001 0.000 0.294 3 S C -1.351 173.329 174.600 0.134 0.000 1.094 3 S CA -0.377 57.950 58.200 0.211 0.000 0.931 3 S CB 1.824 65.131 63.200 0.179 0.000 1.093 3 S HN 1.053 nan 8.310 nan 0.000 0.488 4 F N 1.833 121.608 119.950 -0.291 0.000 2.588 4 F HA 0.536 5.062 4.527 -0.001 0.000 0.318 4 F C -1.018 174.630 175.800 -0.253 0.000 1.155 4 F CA -0.738 56.982 58.000 -0.467 0.000 0.967 4 F CB 1.238 39.480 39.000 -1.265 0.000 1.236 4 F HN 0.491 nan 8.300 nan 0.000 0.455 5 R N 6.569 126.592 120.500 -0.795 0.000 2.387 5 R HA 0.423 4.762 4.340 -0.001 0.000 0.314 5 R C 0.299 176.083 176.300 -0.860 0.000 0.958 5 R CA -0.890 54.841 56.100 -0.615 0.000 0.846 5 R CB 1.894 32.013 30.300 -0.301 0.000 1.147 5 R HN 0.618 nan 8.270 nan 0.000 0.447 6 L N 0.885 121.737 121.223 -0.618 0.000 2.179 6 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 6 L C 0.996 177.841 176.870 -0.041 0.000 1.096 6 L CA 1.350 55.916 54.840 -0.457 0.000 0.779 6 L CB -0.429 41.234 42.059 -0.659 0.000 0.922 6 L HN 0.542 nan 8.230 nan 0.000 0.443 7 S N -0.127 115.580 115.700 0.012 0.000 2.481 7 S HA 0.342 4.811 4.470 -0.001 0.000 0.282 7 S C 1.175 175.778 174.600 0.006 0.000 1.243 7 S CA 0.590 58.857 58.200 0.111 0.000 1.078 7 S CB 0.025 63.258 63.200 0.056 0.000 0.916 7 S HN 0.669 nan 8.310 nan 0.000 0.495 8 G N 3.124 111.940 108.800 0.026 0.000 2.157 8 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.248 8 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.248 8 G C 0.266 175.180 174.900 0.023 0.000 0.979 8 G CA -0.031 45.073 45.100 0.008 0.000 0.650 8 G HN 1.359 nan 8.290 nan 0.000 0.529 9 A N 0.231 123.069 122.820 0.030 0.000 2.498 9 A HA 0.701 5.020 4.320 -0.001 0.000 0.239 9 A C 0.910 178.578 177.584 0.140 0.000 1.068 9 A CA 1.580 53.664 52.037 0.078 0.000 0.766 9 A CB 0.277 19.320 19.000 0.071 0.000 1.003 9 A HN 1.915 nan 8.150 nan 0.000 0.497 10 T N -1.705 112.964 114.554 0.192 0.000 2.838 10 T HA 0.494 4.843 4.350 -0.001 0.000 0.292 10 T C 0.962 175.781 174.700 0.198 0.000 1.113 10 T CA 0.136 62.329 62.100 0.154 0.000 1.008 10 T CB 0.924 69.859 68.868 0.113 0.000 1.259 10 T HN 0.381 nan 8.240 nan 0.000 0.520 11 T N 1.241 115.876 114.554 0.135 0.000 2.720 11 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 11 T C 2.009 176.811 174.700 0.170 0.000 1.037 11 T CA 2.280 64.462 62.100 0.137 0.000 1.144 11 T CB -0.793 68.117 68.868 0.070 0.000 0.864 11 T HN 0.803 nan 8.240 nan 0.000 0.444 12 T N 1.969 116.605 114.554 0.136 0.000 2.737 12 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 12 T C 2.481 177.280 174.700 0.165 0.000 1.038 12 T CA 1.578 63.752 62.100 0.123 0.000 1.144 12 T CB -0.467 68.455 68.868 0.090 0.000 0.866 12 T HN 0.612 nan 8.240 nan 0.000 0.434 13 S N 0.859 116.692 115.700 0.222 0.000 2.402 13 S HA -0.152 4.317 4.470 -0.001 0.000 0.229 13 S C 1.947 176.795 174.600 0.413 0.000 1.021 13 S CA 0.808 59.190 58.200 0.302 0.000 0.974 13 S CB -0.843 62.545 63.200 0.314 0.000 0.800 13 S HN 0.557 nan 8.310 nan 0.000 0.484 14 Y N 2.832 123.287 120.300 0.258 0.000 2.200 14 Y HA 0.119 4.668 4.550 -0.001 0.000 0.290 14 Y C 2.499 178.406 175.900 0.012 0.000 1.137 14 Y CA 1.038 59.152 58.100 0.023 0.000 1.163 14 Y CB -1.053 37.404 38.460 -0.004 0.000 0.988 14 Y HN 0.296 nan 8.280 nan 0.000 0.518 15 G N -0.579 108.245 108.800 0.041 0.000 2.418 15 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 15 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 15 G C 1.736 176.578 174.900 -0.096 0.000 1.158 15 G CA 1.358 46.415 45.100 -0.072 0.000 0.771 15 G HN 0.361 nan 8.290 nan 0.000 0.545 16 V N 0.543 120.464 119.914 0.012 0.000 2.343 16 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 16 V C 2.329 178.443 176.094 0.034 0.000 1.051 16 V CA 1.763 64.086 62.300 0.039 0.000 1.036 16 V CB -0.613 31.272 31.823 0.103 0.000 0.654 16 V HN 0.403 nan 8.190 nan 0.000 0.451 17 F N 0.879 120.758 119.950 -0.119 0.000 2.095 17 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 17 F C 2.152 177.793 175.800 -0.266 0.000 1.104 17 F CA 1.633 59.530 58.000 -0.172 0.000 1.232 17 F CB -0.422 38.366 39.000 -0.352 0.000 0.987 17 F HN 0.050 nan 8.300 nan 0.000 0.475 18 I N 0.902 121.002 120.570 -0.784 0.000 2.286 18 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 18 I C 2.434 178.285 176.117 -0.443 0.000 1.115 18 I CA 1.444 62.264 61.300 -0.800 0.000 1.392 18 I CB -1.486 36.100 38.000 -0.691 0.000 1.065 18 I HN 0.272 nan 8.210 nan 0.000 0.418 19 K N 1.091 121.326 120.400 -0.275 0.000 2.057 19 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 19 K C 1.877 178.399 176.600 -0.129 0.000 1.049 19 K CA 1.441 57.633 56.287 -0.157 0.000 0.931 19 K CB 0.033 32.482 32.500 -0.086 0.000 0.714 19 K HN 0.219 nan 8.250 nan 0.000 0.440 20 N N 1.363 119.996 118.700 -0.113 0.000 2.120 20 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 20 N C 1.830 177.284 175.510 -0.094 0.000 1.024 20 N CA 0.985 54.005 53.050 -0.049 0.000 0.852 20 N CB -0.285 38.227 38.487 0.041 0.000 1.003 20 N HN 0.240 nan 8.380 nan 0.000 0.424 21 L N 1.167 122.249 121.223 -0.236 0.000 1.994 21 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 21 L C 2.407 179.178 176.870 -0.164 0.000 1.071 21 L CA 1.344 56.034 54.840 -0.250 0.000 0.745 21 L CB -0.099 41.654 42.059 -0.511 0.000 0.892 21 L HN 0.107 nan 8.230 nan 0.000 0.431 22 R N -0.167 120.223 120.500 -0.183 0.000 2.091 22 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 22 R C 1.980 178.256 176.300 -0.041 0.000 1.136 22 R CA 1.964 57.994 56.100 -0.116 0.000 0.959 22 R CB -0.366 29.858 30.300 -0.126 0.000 0.856 22 R HN 0.522 nan 8.270 nan 0.000 0.437 23 E N 0.011 120.193 120.200 -0.030 0.000 2.418 23 E HA -0.065 4.284 4.350 -0.001 0.000 0.197 23 E C 1.508 178.127 176.600 0.031 0.000 1.026 23 E CA 0.595 57.010 56.400 0.026 0.000 0.862 23 E CB 0.158 29.871 29.700 0.021 0.000 0.799 23 E HN 0.366 nan 8.360 nan 0.000 0.518 24 A N 0.758 123.582 122.820 0.006 0.000 2.169 24 A HA 0.074 4.393 4.320 -0.001 0.000 0.212 24 A C 0.925 178.515 177.584 0.011 0.000 1.153 24 A CA 0.096 52.140 52.037 0.011 0.000 0.756 24 A CB -0.018 18.987 19.000 0.009 0.000 0.813 24 A HN 0.068 nan 8.150 nan 0.000 0.471 25 L N 1.944 123.181 121.223 0.022 0.000 2.292 25 L HA 0.338 4.677 4.340 -0.001 0.000 0.284 25 L C -2.202 174.711 176.870 0.071 0.000 1.065 25 L CA -2.019 52.839 54.840 0.031 0.000 0.806 25 L CB 0.948 43.023 42.059 0.026 0.000 1.175 25 L HN 0.103 nan 8.230 nan 0.000 0.431 26 P HA 0.227 nan 4.420 nan 0.000 0.278 26 P C -1.629 175.701 177.300 0.051 0.000 1.238 26 P CA -0.192 62.885 63.100 -0.039 0.000 0.794 26 P CB 0.838 32.490 31.700 -0.081 0.000 0.955 27 Y N -2.067 118.212 120.300 -0.036 0.000 2.545 27 Y HA 0.449 4.998 4.550 -0.002 0.000 0.348 27 Y C 1.231 177.110 175.900 -0.035 0.000 1.002 27 Y CA -1.050 57.029 58.100 -0.034 0.000 1.039 27 Y CB 0.898 39.342 38.460 -0.027 0.000 1.271 27 Y HN 0.284 nan 8.280 nan 0.000 0.467 28 E N 2.232 122.512 120.200 0.134 0.000 2.072 28 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 28 E C 0.036 176.695 176.600 0.099 0.000 0.985 28 E CA 1.401 57.832 56.400 0.051 0.000 0.801 28 E CB 0.137 29.853 29.700 0.027 0.000 0.750 28 E HN 0.804 nan 8.360 nan 0.000 0.452 29 R N -0.804 119.833 120.500 0.228 0.000 2.944 29 R HA 0.392 4.731 4.340 -0.001 0.000 0.270 29 R C -1.365 175.028 176.300 0.155 0.000 0.989 29 R CA -0.847 55.380 56.100 0.212 0.000 0.853 29 R CB 0.845 31.188 30.300 0.070 0.000 1.430 29 R HN -0.251 nan 8.270 nan 0.000 0.450 30 K N 0.713 121.140 120.400 0.045 0.000 2.259 30 K HA 0.572 4.891 4.320 -0.001 0.000 0.252 30 K C -1.212 175.357 176.600 -0.053 0.000 0.936 30 K CA -0.977 55.279 56.287 -0.052 0.000 0.810 30 K CB 2.696 35.151 32.500 -0.075 0.000 1.143 30 K HN 0.278 nan 8.250 nan 0.000 0.427 31 V N 3.986 123.870 119.914 -0.050 0.000 2.378 31 V HA 0.176 4.295 4.120 -0.001 0.000 0.288 31 V C -0.774 175.340 176.094 0.034 0.000 1.016 31 V CA -0.661 61.591 62.300 -0.080 0.000 0.840 31 V CB 0.360 32.162 31.823 -0.035 0.000 0.994 31 V HN 0.799 nan 8.190 nan 0.000 0.431 32 Y N 3.785 124.082 120.300 -0.006 0.000 3.825 32 Y HA -0.268 4.282 4.550 -0.001 0.000 0.221 32 Y C 1.313 177.207 175.900 -0.009 0.000 1.195 32 Y CA 0.867 58.968 58.100 0.002 0.000 1.699 32 Y CB -1.970 36.502 38.460 0.019 0.000 1.531 32 Y HN 1.022 nan 8.280 nan 0.000 0.640 33 N N -0.966 117.773 118.700 0.064 0.000 2.782 33 N HA -0.217 4.522 4.740 -0.001 0.000 0.251 33 N C -0.761 174.739 175.510 -0.016 0.000 1.101 33 N CA 1.361 54.421 53.050 0.017 0.000 0.764 33 N CB -0.993 37.515 38.487 0.034 0.000 1.122 33 N HN 0.638 nan 8.380 nan 0.000 0.561 34 I N 0.329 120.893 120.570 -0.010 0.000 2.378 34 I HA 0.381 4.550 4.170 -0.001 0.000 0.291 34 I C -2.109 173.929 176.117 -0.133 0.000 0.992 34 I CA -2.149 59.122 61.300 -0.048 0.000 1.154 34 I CB 1.773 39.785 38.000 0.019 0.000 1.315 34 I HN -0.135 nan 8.210 nan 0.000 0.448 35 P HA 0.015 nan 4.420 nan 0.000 0.264 35 P C -0.823 176.383 177.300 -0.156 0.000 1.193 35 P CA -0.177 62.667 63.100 -0.426 0.000 0.763 35 P CB 0.489 31.812 31.700 -0.628 0.000 0.810 36 L N 5.620 126.805 121.223 -0.065 0.000 2.255 36 L HA 0.283 4.623 4.340 -0.001 0.000 0.289 36 L C -0.586 176.320 176.870 0.059 0.000 1.046 36 L CA -0.269 54.570 54.840 -0.002 0.000 0.816 36 L CB -0.134 41.925 42.059 -0.001 0.000 1.197 36 L HN 0.220 nan 8.230 nan 0.000 0.427 37 L N 4.776 126.022 121.223 0.038 0.000 2.482 37 L HA 0.244 4.583 4.340 -0.001 0.000 0.273 37 L C 0.846 177.724 176.870 0.014 0.000 1.228 37 L CA -0.482 54.388 54.840 0.050 0.000 0.827 37 L CB -0.004 42.083 42.059 0.047 0.000 1.099 37 L HN 0.563 nan 8.230 nan 0.000 0.494 38 R N 0.969 121.470 120.500 0.003 0.000 2.643 38 R HA 0.038 4.377 4.340 -0.001 0.000 0.270 38 R C 1.089 177.361 176.300 -0.047 0.000 1.061 38 R CA -0.077 56.006 56.100 -0.027 0.000 1.107 38 R CB 0.478 30.750 30.300 -0.047 0.000 0.999 38 R HN 0.660 nan 8.270 nan 0.000 0.460 39 S N 0.496 116.167 115.700 -0.049 0.000 2.355 39 S HA -0.082 4.387 4.470 -0.001 0.000 0.222 39 S C 0.686 175.252 174.600 -0.058 0.000 1.031 39 S CA 1.453 59.621 58.200 -0.052 0.000 0.993 39 S CB 0.094 63.267 63.200 -0.046 0.000 0.859 39 S HN 0.819 nan 8.310 nan 0.000 0.453 40 S N -0.731 114.929 115.700 -0.065 0.000 2.552 40 S HA 0.708 5.177 4.470 -0.001 0.000 0.272 40 S C -1.274 173.267 174.600 -0.099 0.000 1.150 40 S CA -1.034 57.118 58.200 -0.080 0.000 0.849 40 S CB 1.205 64.367 63.200 -0.064 0.000 1.113 40 S HN 0.185 nan 8.310 nan 0.000 0.458 41 I N 1.099 121.587 120.570 -0.137 0.000 2.769 41 I HA 0.425 4.594 4.170 -0.001 0.000 0.298 41 I C -0.301 175.702 176.117 -0.191 0.000 1.128 41 I CA -0.812 60.394 61.300 -0.157 0.000 1.031 41 I CB 2.618 40.506 38.000 -0.188 0.000 1.235 41 I HN 0.665 nan 8.210 nan 0.000 0.423 42 S N 3.006 118.609 115.700 -0.162 0.000 2.528 42 S HA 0.421 4.890 4.470 -0.001 0.000 0.277 42 S C 0.849 175.300 174.600 -0.249 0.000 1.297 42 S CA 0.472 58.574 58.200 -0.163 0.000 1.052 42 S CB 1.141 64.285 63.200 -0.094 0.000 0.917 42 S HN 1.053 nan 8.310 nan 0.000 0.492 43 G N 3.980 112.571 108.800 -0.348 0.000 2.700 43 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.350 43 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.350 43 G C 1.354 175.795 174.900 -0.764 0.000 1.250 43 G CA 0.897 45.580 45.100 -0.696 0.000 0.978 43 G HN 0.679 nan 8.290 nan 0.000 0.551 44 S N 0.905 116.398 115.700 -0.345 0.000 2.383 44 S HA -0.043 4.426 4.470 -0.001 0.000 0.229 44 S C 2.499 177.044 174.600 -0.092 0.000 1.030 44 S CA 1.983 60.147 58.200 -0.059 0.000 1.002 44 S CB -0.823 62.431 63.200 0.090 0.000 0.829 44 S HN 1.450 nan 8.310 nan 0.000 0.467 45 G N 1.233 109.942 108.800 -0.152 0.000 2.501 45 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 45 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 45 G C 1.246 175.999 174.900 -0.245 0.000 1.114 45 G CA 0.600 45.611 45.100 -0.147 0.000 0.757 45 G HN 0.484 nan 8.290 nan 0.000 0.559 46 R N -0.945 119.276 120.500 -0.464 0.000 2.235 46 R HA 0.057 4.396 4.340 -0.001 0.000 0.213 46 R C -0.301 175.537 176.300 -0.769 0.000 1.059 46 R CA 0.353 56.037 56.100 -0.694 0.000 0.997 46 R CB -0.088 29.595 30.300 -1.028 0.000 0.884 46 R HN 0.379 nan 8.270 nan 0.000 0.462 47 Y N -1.474 118.775 120.300 -0.085 0.000 2.509 47 Y HA 0.470 5.019 4.550 -0.001 0.000 0.341 47 Y C 0.119 176.003 175.900 -0.028 0.000 1.038 47 Y CA -0.917 57.158 58.100 -0.043 0.000 1.089 47 Y CB 2.086 40.521 38.460 -0.042 0.000 1.241 47 Y HN -0.275 nan 8.280 nan 0.000 0.468 48 T N 2.354 116.999 114.554 0.151 0.000 2.883 48 T HA 0.738 5.087 4.350 -0.001 0.000 0.296 48 T C -1.504 173.243 174.700 0.078 0.000 1.117 48 T CA -0.678 61.476 62.100 0.089 0.000 1.006 48 T CB 0.753 69.652 68.868 0.051 0.000 1.191 48 T HN 0.534 nan 8.240 nan 0.000 0.508 49 L N 3.236 124.482 121.223 0.039 0.000 2.346 49 L HA 0.647 4.987 4.340 -0.001 0.000 0.274 49 L C -0.839 175.938 176.870 -0.156 0.000 1.007 49 L CA -1.034 53.784 54.840 -0.037 0.000 0.818 49 L CB 1.715 43.739 42.059 -0.058 0.000 1.284 49 L HN 0.420 nan 8.230 nan 0.000 0.424 50 L N 2.674 123.822 121.223 -0.126 0.000 2.305 50 L HA 0.456 4.795 4.340 -0.001 0.000 0.284 50 L C -0.680 176.087 176.870 -0.172 0.000 1.013 50 L CA -0.730 54.083 54.840 -0.045 0.000 0.819 50 L CB 1.158 43.322 42.059 0.174 0.000 1.227 50 L HN 0.497 nan 8.230 nan 0.000 0.417 51 H N 5.373 124.532 119.070 0.147 0.000 2.597 51 H HA 0.450 5.006 4.556 -0.001 0.000 0.303 51 H C -0.572 174.771 175.328 0.025 0.000 1.057 51 H CA -0.396 55.705 56.048 0.089 0.000 1.261 51 H CB 1.445 31.253 29.762 0.077 0.000 1.397 51 H HN 0.408 nan 8.280 nan 0.000 0.461 52 L N 3.398 124.672 121.223 0.085 0.000 2.305 52 L HA 0.350 4.689 4.340 -0.001 0.000 0.284 52 L C 0.199 177.035 176.870 -0.057 0.000 1.013 52 L CA -0.536 54.295 54.840 -0.014 0.000 0.819 52 L CB 1.638 43.693 42.059 -0.007 0.000 1.227 52 L HN 0.423 nan 8.230 nan 0.000 0.417 53 T N 1.585 116.057 114.554 -0.137 0.000 2.792 53 T HA 0.308 4.657 4.350 -0.001 0.000 0.280 53 T C -0.049 174.505 174.700 -0.243 0.000 0.990 53 T CA -0.836 61.163 62.100 -0.169 0.000 0.960 53 T CB 1.352 70.131 68.868 -0.147 0.000 0.939 53 T HN 0.638 nan 8.240 nan 0.000 0.439 54 N N 1.526 120.081 118.700 -0.243 0.000 2.364 54 N HA 0.095 4.834 4.740 -0.001 0.000 0.264 54 N C 0.633 176.006 175.510 -0.228 0.000 1.263 54 N CA -0.528 52.335 53.050 -0.311 0.000 0.959 54 N CB 0.136 38.471 38.487 -0.253 0.000 1.204 54 N HN 0.392 nan 8.380 nan 0.000 0.550 55 Y N -1.185 119.055 120.300 -0.101 0.000 2.256 55 Y HA 0.028 4.577 4.550 -0.001 0.000 0.288 55 Y C 2.259 178.109 175.900 -0.082 0.000 1.155 55 Y CA 1.418 59.464 58.100 -0.089 0.000 1.203 55 Y CB -1.069 37.352 38.460 -0.065 0.000 0.980 55 Y HN 0.714 nan 8.280 nan 0.000 0.530 56 A N -0.533 122.324 122.820 0.060 0.000 2.252 56 A HA 0.049 4.368 4.320 -0.001 0.000 0.207 56 A C 0.579 178.132 177.584 -0.052 0.000 1.194 56 A CA 0.955 52.996 52.037 0.007 0.000 0.809 56 A CB -0.693 18.311 19.000 0.007 0.000 0.814 56 A HN 0.415 nan 8.150 nan 0.000 0.482 57 D N -0.790 119.562 120.400 -0.079 0.000 2.907 57 D HA -0.131 4.508 4.640 -0.001 0.000 0.226 57 D C -0.352 175.846 176.300 -0.170 0.000 1.141 57 D CA 1.252 55.190 54.000 -0.103 0.000 0.779 57 D CB -1.527 39.236 40.800 -0.062 0.000 1.095 57 D HN 0.723 nan 8.370 nan 0.000 0.430 58 E N -0.072 119.960 120.200 -0.280 0.000 2.166 58 E HA 0.571 4.920 4.350 -0.001 0.000 0.275 58 E C -0.346 176.006 176.600 -0.413 0.000 0.941 58 E CA -0.532 55.534 56.400 -0.557 0.000 0.784 58 E CB 1.566 30.672 29.700 -0.992 0.000 1.115 58 E HN 0.043 nan 8.360 nan 0.000 0.399 59 T N 3.093 117.500 114.554 -0.245 0.000 2.863 59 T HA 0.541 4.890 4.350 -0.001 0.000 0.285 59 T C -0.151 174.634 174.700 0.141 0.000 1.009 59 T CA -0.678 61.401 62.100 -0.035 0.000 0.989 59 T CB 0.576 69.450 68.868 0.010 0.000 1.004 59 T HN 0.418 nan 8.240 nan 0.000 0.455 60 I N -0.801 119.842 120.570 0.121 0.000 2.603 60 I HA 0.809 4.979 4.170 -0.001 0.000 0.300 60 I C -0.460 175.750 176.117 0.156 0.000 1.017 60 I CA -0.752 60.644 61.300 0.159 0.000 1.098 60 I CB 2.208 40.267 38.000 0.099 0.000 1.279 60 I HN 0.355 nan 8.210 nan 0.000 0.437 61 S N 4.171 119.965 115.700 0.157 0.000 2.456 61 S HA 0.580 5.049 4.470 -0.001 0.000 0.316 61 S C -0.308 174.442 174.600 0.250 0.000 1.089 61 S CA -0.600 57.728 58.200 0.214 0.000 1.101 61 S CB 1.661 65.060 63.200 0.332 0.000 0.995 61 S HN 0.453 nan 8.310 nan 0.000 0.468 62 V N 2.840 122.889 119.914 0.224 0.000 2.398 62 V HA 0.665 4.784 4.120 -0.001 0.000 0.286 62 V C 0.295 176.545 176.094 0.260 0.000 1.026 62 V CA -0.838 61.621 62.300 0.264 0.000 0.868 62 V CB 1.294 33.221 31.823 0.173 0.000 0.982 62 V HN 0.958 nan 8.190 nan 0.000 0.443 63 A N 5.146 128.130 122.820 0.273 0.000 2.289 63 A HA 0.760 5.079 4.320 -0.001 0.000 0.298 63 A C -0.527 177.168 177.584 0.185 0.000 1.208 63 A CA -0.352 51.760 52.037 0.125 0.000 0.845 63 A CB 0.740 19.679 19.000 -0.102 0.000 1.125 63 A HN 0.687 nan 8.150 nan 0.000 0.517 64 V N 3.011 123.042 119.914 0.195 0.000 2.604 64 V HA 0.261 4.380 4.120 -0.001 0.000 0.305 64 V C -0.469 175.779 176.094 0.257 0.000 1.043 64 V CA -0.828 61.600 62.300 0.214 0.000 0.888 64 V CB 1.948 33.852 31.823 0.135 0.000 0.995 64 V HN 0.959 nan 8.190 nan 0.000 0.429 65 D N 3.052 123.611 120.400 0.266 0.000 2.343 65 D HA 0.092 4.731 4.640 -0.001 0.000 0.255 65 D C 1.061 177.364 176.300 0.006 0.000 1.187 65 D CA -0.121 53.969 54.000 0.150 0.000 0.875 65 D CB 2.018 42.929 40.800 0.184 0.000 1.136 65 D HN 0.453 nan 8.370 nan 0.000 0.469 66 V N 2.155 122.029 119.914 -0.068 0.000 3.305 66 V HA -0.092 4.027 4.120 -0.001 0.000 0.269 66 V C 1.731 177.787 176.094 -0.063 0.000 1.157 66 V CA 1.800 64.065 62.300 -0.059 0.000 1.157 66 V CB -1.147 30.638 31.823 -0.064 0.000 0.772 66 V HN 0.673 nan 8.190 nan 0.000 0.498 67 T N -1.042 113.457 114.554 -0.091 0.000 3.067 67 T HA 0.053 4.402 4.350 -0.001 0.000 0.257 67 T C 1.188 175.845 174.700 -0.071 0.000 1.105 67 T CA 1.078 63.132 62.100 -0.077 0.000 1.104 67 T CB -0.417 68.393 68.868 -0.096 0.000 0.925 67 T HN 0.715 nan 8.240 nan 0.000 0.498 68 N N -0.357 118.263 118.700 -0.133 0.000 2.036 68 N HA 0.160 4.899 4.740 -0.001 0.000 0.228 68 N C 0.428 175.744 175.510 -0.323 0.000 1.368 68 N CA 0.294 53.197 53.050 -0.244 0.000 0.846 68 N CB 0.298 38.366 38.487 -0.697 0.000 1.145 68 N HN 0.265 nan 8.380 nan 0.000 0.502 69 V N -1.000 118.812 119.914 -0.171 0.000 3.774 69 V HA -0.286 3.833 4.120 -0.001 0.000 0.216 69 V C -0.722 175.388 176.094 0.027 0.000 0.441 69 V CA 1.056 63.289 62.300 -0.110 0.000 0.985 69 V CB -3.124 28.565 31.823 -0.223 0.000 1.085 69 V HN 0.285 nan 8.190 nan 0.000 1.240 70 Y N -0.057 120.286 120.300 0.072 0.000 2.319 70 Y HA 0.599 5.148 4.550 -0.001 0.000 0.328 70 Y C 0.876 176.868 175.900 0.154 0.000 1.133 70 Y CA -1.900 56.252 58.100 0.087 0.000 1.265 70 Y CB 0.553 39.074 38.460 0.101 0.000 1.218 70 Y HN 0.241 nan 8.280 nan 0.000 0.508 71 I N 4.691 125.477 120.570 0.361 0.000 2.416 71 I HA -0.019 4.150 4.170 -0.001 0.000 0.288 71 I C 0.902 177.320 176.117 0.501 0.000 1.051 71 I CA -0.167 61.357 61.300 0.373 0.000 1.375 71 I CB 0.953 39.175 38.000 0.371 0.000 1.407 71 I HN 0.635 nan 8.210 nan 0.000 0.516 72 M N 4.174 124.019 119.600 0.409 0.000 2.357 72 M HA 0.268 4.747 4.480 -0.001 0.000 0.266 72 M C 0.879 177.369 176.300 0.318 0.000 1.095 72 M CA 0.424 55.994 55.300 0.451 0.000 1.156 72 M CB -0.568 32.252 32.600 0.368 0.000 1.365 72 M HN 0.772 nan 8.290 nan 0.000 0.447 73 G N -0.922 107.912 108.800 0.056 0.000 2.325 73 G HA2 0.430 4.389 3.960 -0.001 0.000 0.295 73 G HA3 0.430 4.389 3.960 -0.001 0.000 0.295 73 G C -2.199 172.687 174.900 -0.024 0.000 1.274 73 G CA -0.520 44.402 45.100 -0.297 0.000 0.857 73 G HN 0.293 nan 8.290 nan 0.000 0.499 74 Y N -1.872 118.279 120.300 -0.248 0.000 2.638 74 Y HA 0.858 5.407 4.550 -0.001 0.000 0.335 74 Y C -1.701 173.931 175.900 -0.446 0.000 1.155 74 Y CA -1.672 56.344 58.100 -0.140 0.000 1.046 74 Y CB 1.754 40.146 38.460 -0.113 0.000 1.303 74 Y HN 0.891 nan 8.280 nan 0.000 0.460 75 L N 2.491 123.342 121.223 -0.621 0.000 2.362 75 L HA 0.957 5.296 4.340 -0.001 0.000 0.275 75 L C -1.105 175.646 176.870 -0.199 0.000 0.998 75 L CA -0.786 53.590 54.840 -0.774 0.000 0.820 75 L CB 1.816 43.043 42.059 -1.387 0.000 1.270 75 L HN 0.979 nan 8.230 nan 0.000 0.415 76 A N 4.075 126.803 122.820 -0.153 0.000 2.409 76 A HA 0.707 5.026 4.320 -0.001 0.000 0.300 76 A C 0.585 178.015 177.584 -0.258 0.000 1.273 76 A CA 0.189 52.144 52.037 -0.136 0.000 0.774 76 A CB 0.143 19.059 19.000 -0.140 0.000 1.144 76 A HN 1.603 nan 8.150 nan 0.000 0.472 77 G N 2.993 111.691 108.800 -0.170 0.000 2.574 77 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.301 77 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.301 77 G C 0.304 175.115 174.900 -0.147 0.000 1.166 77 G CA 1.230 46.246 45.100 -0.141 0.000 0.971 77 G HN 1.500 nan 8.290 nan 0.000 0.542 78 D N -0.038 120.270 120.400 -0.154 0.000 2.501 78 D HA 0.450 5.089 4.640 -0.001 0.000 0.226 78 D C 0.278 176.460 176.300 -0.197 0.000 1.198 78 D CA 0.083 53.995 54.000 -0.146 0.000 0.830 78 D CB 0.575 41.316 40.800 -0.098 0.000 1.014 78 D HN 0.602 nan 8.370 nan 0.000 0.496 79 V N 1.150 120.905 119.914 -0.264 0.000 2.448 79 V HA 0.555 4.674 4.120 -0.001 0.000 0.295 79 V C 0.184 175.940 176.094 -0.563 0.000 1.025 79 V CA -0.901 61.159 62.300 -0.400 0.000 0.859 79 V CB 1.531 33.111 31.823 -0.404 0.000 0.988 79 V HN 0.356 nan 8.190 nan 0.000 0.431 80 S N 4.113 119.434 115.700 -0.631 0.000 2.608 80 S HA 0.826 5.295 4.470 -0.001 0.000 0.291 80 S C -1.275 172.736 174.600 -0.982 0.000 1.146 80 S CA -0.618 57.187 58.200 -0.659 0.000 1.043 80 S CB 1.344 64.409 63.200 -0.225 0.000 1.037 80 S HN 0.486 nan 8.310 nan 0.000 0.520 81 Y N 0.263 120.043 120.300 -0.867 0.000 2.354 81 Y HA 0.613 5.163 4.550 -0.001 0.000 0.330 81 Y C -1.071 174.368 175.900 -0.769 0.000 1.011 81 Y CA -0.920 56.702 58.100 -0.796 0.000 1.099 81 Y CB 1.372 39.151 38.460 -1.136 0.000 1.179 81 Y HN 0.676 nan 8.280 nan 0.000 0.442 82 F N 2.444 122.285 119.950 -0.180 0.000 2.532 82 F HA 0.540 5.066 4.527 -0.001 0.000 0.321 82 F C -0.339 175.411 175.800 -0.084 0.000 1.089 82 F CA -1.206 56.725 58.000 -0.116 0.000 0.926 82 F CB 1.052 40.024 39.000 -0.048 0.000 1.168 82 F HN 0.260 nan 8.300 nan 0.000 0.459 83 F N 1.321 121.416 119.950 0.243 0.000 2.589 83 F HA -0.039 4.487 4.527 -0.001 0.000 0.352 83 F C 1.243 177.111 175.800 0.113 0.000 1.168 83 F CA 0.034 58.130 58.000 0.160 0.000 1.353 83 F CB 0.252 39.358 39.000 0.176 0.000 1.116 83 F HN 0.431 nan 8.300 nan 0.000 0.608 84 N N 2.821 121.697 118.700 0.293 0.000 2.895 84 N HA 0.106 4.846 4.740 -0.001 0.000 0.277 84 N C -1.057 174.535 175.510 0.137 0.000 1.185 84 N CA -0.046 53.095 53.050 0.151 0.000 1.106 84 N CB -0.294 38.245 38.487 0.085 0.000 1.422 84 N HN 0.749 nan 8.380 nan 0.000 0.521 85 E N -0.132 120.152 120.200 0.140 0.000 2.401 85 E HA 0.314 4.663 4.350 -0.001 0.000 0.280 85 E C -0.152 176.502 176.600 0.091 0.000 1.039 85 E CA -0.962 55.497 56.400 0.098 0.000 0.814 85 E CB 0.433 30.180 29.700 0.078 0.000 1.275 85 E HN 0.043 nan 8.360 nan 0.000 0.448 86 A N 1.796 124.656 122.820 0.068 0.000 1.903 86 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 86 A C 2.204 179.842 177.584 0.089 0.000 1.191 86 A CA 3.050 55.125 52.037 0.064 0.000 0.638 86 A CB -1.345 17.689 19.000 0.056 0.000 0.823 86 A HN 0.810 nan 8.150 nan 0.000 0.451 87 S N 0.194 115.965 115.700 0.119 0.000 2.370 87 S HA -0.024 4.445 4.470 -0.001 0.000 0.226 87 S C 2.099 176.809 174.600 0.183 0.000 1.033 87 S CA 1.551 59.853 58.200 0.170 0.000 1.011 87 S CB -0.811 62.512 63.200 0.205 0.000 0.852 87 S HN 1.010 nan 8.310 nan 0.000 0.457 88 A N 1.653 124.586 122.820 0.189 0.000 1.929 88 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 88 A C 2.412 179.976 177.584 -0.032 0.000 1.176 88 A CA 1.826 53.988 52.037 0.208 0.000 0.628 88 A CB -1.540 17.685 19.000 0.375 0.000 0.816 88 A HN 0.540 nan 8.150 nan 0.000 0.444 89 T N -0.335 114.203 114.554 -0.028 0.000 2.788 89 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 89 T C 1.893 176.503 174.700 -0.149 0.000 1.044 89 T CA 1.772 63.795 62.100 -0.129 0.000 1.139 89 T CB -0.160 68.678 68.868 -0.051 0.000 0.867 89 T HN 0.647 nan 8.240 nan 0.000 0.454 90 E N 1.510 121.697 120.200 -0.022 0.000 2.072 90 E HA 0.050 4.399 4.350 -0.001 0.000 0.190 90 E C 2.241 178.906 176.600 0.108 0.000 0.982 90 E CA 1.229 57.677 56.400 0.080 0.000 0.803 90 E CB -0.567 29.249 29.700 0.194 0.000 0.755 90 E HN 0.394 nan 8.360 nan 0.000 0.453 91 A N 0.900 123.710 122.820 -0.018 0.000 1.940 91 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 91 A C 2.412 179.733 177.584 -0.438 0.000 1.176 91 A CA 1.961 53.797 52.037 -0.334 0.000 0.631 91 A CB -1.016 17.735 19.000 -0.414 0.000 0.814 91 A HN 0.389 nan 8.150 nan 0.000 0.446 92 A N -0.301 122.070 122.820 -0.748 0.000 2.125 92 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 92 A C 1.969 179.259 177.584 -0.490 0.000 1.156 92 A CA 1.639 53.083 52.037 -0.989 0.000 0.671 92 A CB -0.387 17.869 19.000 -1.240 0.000 0.794 92 A HN 0.593 nan 8.150 nan 0.000 0.459 93 K N -1.700 118.438 120.400 -0.437 0.000 2.366 93 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 93 K C 0.621 176.797 176.600 -0.707 0.000 1.044 93 K CA 1.095 57.031 56.287 -0.586 0.000 0.973 93 K CB -0.089 31.932 32.500 -0.799 0.000 0.767 93 K HN 0.616 nan 8.250 nan 0.000 0.475 94 F N -0.534 119.315 119.950 -0.169 0.000 2.740 94 F HA 0.139 4.665 4.527 -0.001 0.000 0.304 94 F C 0.570 176.284 175.800 -0.143 0.000 1.098 94 F CA -0.451 57.488 58.000 -0.102 0.000 1.258 94 F CB 0.682 39.687 39.000 0.009 0.000 1.061 94 F HN -0.342 nan 8.300 nan 0.000 0.598 95 V N 0.415 120.271 119.914 -0.096 0.000 2.715 95 V HA 0.296 4.415 4.120 -0.001 0.000 0.310 95 V C -0.353 175.678 176.094 -0.105 0.000 1.054 95 V CA -1.283 60.865 62.300 -0.252 0.000 0.928 95 V CB 1.497 32.969 31.823 -0.586 0.000 1.007 95 V HN 0.215 nan 8.190 nan 0.000 0.437 96 F N 1.541 121.570 119.950 0.132 0.000 3.091 96 F HA -0.225 4.301 4.527 -0.001 0.000 0.288 96 F C 1.514 177.349 175.800 0.059 0.000 0.907 96 F CA 0.637 58.696 58.000 0.097 0.000 1.028 96 F CB -2.019 37.045 39.000 0.108 0.000 1.022 96 F HN 0.651 nan 8.300 nan 0.000 0.665 97 K N -0.092 120.400 120.400 0.154 0.000 2.211 97 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 97 K C 1.065 177.693 176.600 0.046 0.000 1.047 97 K CA 1.631 57.953 56.287 0.057 0.000 0.935 97 K CB -0.077 32.429 32.500 0.009 0.000 0.728 97 K HN 0.345 nan 8.250 nan 0.000 0.452 98 D N 0.218 120.659 120.400 0.068 0.000 2.342 98 D HA 0.087 4.726 4.640 -0.001 0.000 0.221 98 D C -0.035 176.274 176.300 0.016 0.000 1.101 98 D CA 0.053 54.072 54.000 0.033 0.000 0.837 98 D CB 0.213 41.033 40.800 0.033 0.000 0.938 98 D HN 0.103 nan 8.370 nan 0.000 0.508 99 A N 0.886 123.721 122.820 0.025 0.000 2.531 99 A HA -0.019 4.300 4.320 -0.001 0.000 0.236 99 A C 1.304 178.853 177.584 -0.058 0.000 1.062 99 A CA 0.153 52.168 52.037 -0.037 0.000 0.760 99 A CB 0.537 19.502 19.000 -0.058 0.000 0.995 99 A HN -0.003 nan 8.150 nan 0.000 0.501 100 K N 0.236 120.587 120.400 -0.082 0.000 2.365 100 K HA 0.021 4.340 4.320 -0.001 0.000 0.197 100 K C 0.507 177.048 176.600 -0.099 0.000 1.042 100 K CA 0.946 57.187 56.287 -0.077 0.000 0.987 100 K CB 0.132 32.591 32.500 -0.068 0.000 0.779 100 K HN 0.625 nan 8.250 nan 0.000 0.484 101 K N 1.178 121.492 120.400 -0.143 0.000 2.513 101 K HA 0.219 4.538 4.320 -0.001 0.000 0.251 101 K C -1.627 174.827 176.600 -0.243 0.000 0.939 101 K CA -0.562 55.618 56.287 -0.178 0.000 0.793 101 K CB 1.459 33.841 32.500 -0.197 0.000 1.241 101 K HN -0.236 nan 8.250 nan 0.000 0.431 102 K N 3.223 123.497 120.400 -0.211 0.000 2.507 102 K HA 0.322 4.641 4.320 -0.001 0.000 0.253 102 K C -1.024 175.431 176.600 -0.242 0.000 0.969 102 K CA -0.817 55.348 56.287 -0.204 0.000 0.908 102 K CB 2.082 34.532 32.500 -0.084 0.000 1.127 102 K HN 0.192 nan 8.250 nan 0.000 0.437 103 V N 2.462 122.128 119.914 -0.413 0.000 2.439 103 V HA 0.229 4.348 4.120 -0.001 0.000 0.282 103 V C 0.107 176.071 176.094 -0.216 0.000 1.039 103 V CA -0.516 61.557 62.300 -0.377 0.000 0.913 103 V CB 1.711 33.138 31.823 -0.661 0.000 0.983 103 V HN 0.689 nan 8.190 nan 0.000 0.460 104 T N 6.599 121.083 114.554 -0.118 0.000 2.733 104 T HA 0.510 4.859 4.350 -0.001 0.000 0.294 104 T C 0.077 174.727 174.700 -0.082 0.000 0.956 104 T CA -0.261 61.810 62.100 -0.048 0.000 0.987 104 T CB 0.438 69.291 68.868 -0.024 0.000 0.920 104 T HN 0.347 nan 8.240 nan 0.000 0.470 105 L N 5.634 126.794 121.223 -0.104 0.000 2.483 105 L HA 0.193 4.532 4.340 -0.001 0.000 0.275 105 L C -1.035 175.641 176.870 -0.323 0.000 1.220 105 L CA -1.472 53.220 54.840 -0.247 0.000 0.833 105 L CB 0.309 42.178 42.059 -0.317 0.000 1.102 105 L HN 0.437 nan 8.230 nan 0.000 0.490 106 P HA 0.058 nan 4.420 nan 0.000 0.253 106 P C -1.398 175.791 177.300 -0.184 0.000 1.508 106 P CA 0.349 63.298 63.100 -0.252 0.000 0.883 106 P CB -0.211 31.453 31.700 -0.059 0.000 1.519 107 Y N -3.568 116.853 120.300 0.203 0.000 2.677 107 Y HA 0.510 5.059 4.550 -0.001 0.000 0.334 107 Y C 0.096 176.138 175.900 0.237 0.000 1.196 107 Y CA -1.877 56.330 58.100 0.179 0.000 1.059 107 Y CB -0.166 38.393 38.460 0.164 0.000 1.315 107 Y HN -0.152 nan 8.280 nan 0.000 0.455 108 S N -0.390 115.483 115.700 0.288 0.000 2.652 108 S HA 0.561 5.030 4.470 -0.001 0.000 0.267 108 S C 1.003 175.407 174.600 -0.327 0.000 1.201 108 S CA -0.157 58.086 58.200 0.070 0.000 0.996 108 S CB 0.935 64.120 63.200 -0.025 0.000 1.054 108 S HN 1.472 nan 8.310 nan 0.000 0.561 109 G N 0.097 108.306 108.800 -0.985 0.000 3.088 109 G HA2 0.046 4.005 3.960 -0.001 0.000 0.212 109 G HA3 0.046 4.005 3.960 -0.001 0.000 0.212 109 G C 0.481 174.957 174.900 -0.707 0.000 1.173 109 G CA -0.470 43.734 45.100 -1.493 0.000 0.779 109 G HN 0.774 nan 8.290 nan 0.000 0.540 110 N N 0.141 118.583 118.700 -0.430 0.000 2.483 110 N HA -0.030 4.709 4.740 -0.001 0.000 0.264 110 N C 0.809 176.213 175.510 -0.177 0.000 1.197 110 N CA -0.338 52.539 53.050 -0.288 0.000 0.927 110 N CB 0.546 38.945 38.487 -0.147 0.000 1.065 110 N HN 0.077 nan 8.380 nan 0.000 0.461 111 Y N 2.977 123.212 120.300 -0.108 0.000 2.151 111 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 111 Y C 1.968 177.832 175.900 -0.060 0.000 1.166 111 Y CA 1.528 59.586 58.100 -0.071 0.000 1.163 111 Y CB -0.227 38.212 38.460 -0.035 0.000 0.974 111 Y HN 0.648 nan 8.280 nan 0.000 0.511 112 E N -0.637 119.635 120.200 0.120 0.000 2.072 112 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 112 E C 2.276 178.893 176.600 0.028 0.000 0.985 112 E CA 0.888 57.323 56.400 0.059 0.000 0.801 112 E CB -0.114 29.613 29.700 0.045 0.000 0.750 112 E HN 0.162 nan 8.360 nan 0.000 0.452 113 R N 0.200 120.708 120.500 0.014 0.000 2.081 113 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 113 R C 2.459 178.742 176.300 -0.029 0.000 1.131 113 R CA 0.915 57.025 56.100 0.017 0.000 0.960 113 R CB -0.941 29.381 30.300 0.035 0.000 0.856 113 R HN 0.275 nan 8.270 nan 0.000 0.436 114 L N 0.888 122.069 121.223 -0.070 0.000 2.056 114 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 114 L C 2.655 179.459 176.870 -0.109 0.000 1.078 114 L CA 1.375 56.116 54.840 -0.164 0.000 0.749 114 L CB -0.410 41.597 42.059 -0.087 0.000 0.901 114 L HN 0.226 nan 8.230 nan 0.000 0.433 115 Q N -0.812 118.973 119.800 -0.026 0.000 2.084 115 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 115 Q C 2.177 178.159 176.000 -0.030 0.000 0.978 115 Q CA 2.040 57.829 55.803 -0.023 0.000 0.844 115 Q CB -0.223 28.511 28.738 -0.006 0.000 0.898 115 Q HN 0.475 nan 8.270 nan 0.000 0.426 116 T N 0.794 115.337 114.554 -0.018 0.000 2.746 116 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 116 T C 1.882 176.576 174.700 -0.010 0.000 1.039 116 T CA 1.214 63.312 62.100 -0.004 0.000 1.142 116 T CB -0.246 68.631 68.868 0.016 0.000 0.866 116 T HN 0.392 nan 8.240 nan 0.000 0.444 117 A N 1.291 124.086 122.820 -0.042 0.000 1.930 117 A HA 0.225 4.544 4.320 -0.001 0.000 0.217 117 A C 2.567 180.116 177.584 -0.058 0.000 1.175 117 A CA 1.660 53.669 52.037 -0.047 0.000 0.627 117 A CB -0.907 17.974 19.000 -0.198 0.000 0.815 117 A HN 0.500 nan 8.150 nan 0.000 0.443 118 A N -1.823 120.944 122.820 -0.088 0.000 2.066 118 A HA 0.353 4.672 4.320 -0.001 0.000 0.218 118 A C 2.040 179.604 177.584 -0.033 0.000 1.157 118 A CA 1.469 53.469 52.037 -0.061 0.000 0.670 118 A CB -0.963 17.998 19.000 -0.065 0.000 0.804 118 A HN 1.910 nan 8.150 nan 0.000 0.453 119 G N -1.485 107.300 108.800 -0.025 0.000 2.148 119 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 119 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 119 G C 0.110 174.998 174.900 -0.020 0.000 0.981 119 G CA 0.786 45.877 45.100 -0.015 0.000 0.670 119 G HN 0.602 nan 8.290 nan 0.000 0.528 120 K N -0.289 120.095 120.400 -0.027 0.000 2.527 120 K HA 0.590 4.909 4.320 -0.001 0.000 0.260 120 K C 0.336 176.914 176.600 -0.036 0.000 0.937 120 K CA -0.864 55.405 56.287 -0.031 0.000 0.826 120 K CB 2.258 34.737 32.500 -0.036 0.000 1.359 120 K HN 0.377 nan 8.250 nan 0.000 0.434 121 I N -1.306 119.239 120.570 -0.041 0.000 2.664 121 I HA 0.366 4.535 4.170 -0.001 0.000 0.308 121 I C 1.146 177.220 176.117 -0.072 0.000 0.984 121 I CA -0.784 60.485 61.300 -0.052 0.000 1.213 121 I CB 1.227 39.199 38.000 -0.048 0.000 1.379 121 I HN 0.531 nan 8.210 nan 0.000 0.501 122 R N 1.417 121.856 120.500 -0.102 0.000 2.133 122 R HA -0.199 4.140 4.340 -0.001 0.000 0.247 122 R C 1.647 177.877 176.300 -0.117 0.000 1.151 122 R CA 2.194 58.216 56.100 -0.130 0.000 0.971 122 R CB -0.388 29.787 30.300 -0.208 0.000 0.866 122 R HN 0.726 nan 8.270 nan 0.000 0.447 123 E N -0.011 120.132 120.200 -0.095 0.000 2.209 123 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 123 E C 0.807 177.362 176.600 -0.075 0.000 0.993 123 E CA 0.979 57.333 56.400 -0.076 0.000 0.819 123 E CB 0.016 29.684 29.700 -0.053 0.000 0.745 123 E HN 0.279 nan 8.360 nan 0.000 0.477 124 N N -0.241 118.415 118.700 -0.073 0.000 2.234 124 N HA 0.166 4.905 4.740 -0.001 0.000 0.227 124 N C -0.628 174.836 175.510 -0.075 0.000 1.151 124 N CA 0.075 53.086 53.050 -0.065 0.000 0.865 124 N CB 0.960 39.419 38.487 -0.046 0.000 1.066 124 N HN 0.118 nan 8.380 nan 0.000 0.515 125 I N 2.201 122.712 120.570 -0.099 0.000 2.354 125 I HA 0.306 4.475 4.170 -0.001 0.000 0.286 125 I C -2.351 173.673 176.117 -0.155 0.000 1.007 125 I CA -2.013 59.225 61.300 -0.102 0.000 1.167 125 I CB 1.807 39.756 38.000 -0.086 0.000 1.320 125 I HN -0.350 nan 8.210 nan 0.000 0.458 126 P HA 0.211 nan 4.420 nan 0.000 0.268 126 P C -0.681 176.473 177.300 -0.244 0.000 1.205 126 P CA 0.139 63.116 63.100 -0.206 0.000 0.771 126 P CB 0.695 32.329 31.700 -0.110 0.000 0.858 127 L N 1.368 122.330 121.223 -0.436 0.000 2.235 127 L HA 0.901 5.240 4.340 -0.001 0.000 0.260 127 L C 0.657 177.466 176.870 -0.102 0.000 1.025 127 L CA -0.733 53.901 54.840 -0.342 0.000 0.836 127 L CB 1.679 43.428 42.059 -0.516 0.000 1.395 127 L HN 0.645 nan 8.230 nan 0.000 0.443 128 G N -0.714 108.141 108.800 0.092 0.000 2.459 128 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.685 128 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.685 128 G C -0.067 174.851 174.900 0.029 0.000 1.303 128 G CA -0.582 44.619 45.100 0.169 0.000 0.907 128 G HN 0.499 nan 8.290 nan 0.000 0.632 129 L N 0.221 121.445 121.223 0.002 0.000 2.042 129 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 129 L C -0.019 176.890 176.870 0.065 0.000 1.076 129 L CA 2.234 57.094 54.840 0.034 0.000 0.749 129 L CB -1.259 40.853 42.059 0.088 0.000 0.893 129 L HN 0.416 nan 8.230 nan 0.000 0.432 130 P HA -0.125 nan 4.420 nan 0.000 0.218 130 P C 1.465 178.796 177.300 0.052 0.000 1.149 130 P CA 1.553 64.740 63.100 0.144 0.000 0.817 130 P CB 0.039 31.827 31.700 0.147 0.000 0.785 131 A N -0.512 122.324 122.820 0.027 0.000 1.898 131 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 131 A C 2.079 179.651 177.584 -0.020 0.000 1.181 131 A CA 1.282 53.316 52.037 -0.006 0.000 0.620 131 A CB -1.617 17.366 19.000 -0.028 0.000 0.819 131 A HN 0.151 nan 8.150 nan 0.000 0.442 132 L N 0.472 121.686 121.223 -0.014 0.000 2.046 132 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 132 L C 1.870 178.697 176.870 -0.073 0.000 1.077 132 L CA 2.766 57.600 54.840 -0.010 0.000 0.747 132 L CB -0.787 41.304 42.059 0.053 0.000 0.896 132 L HN 0.525 nan 8.230 nan 0.000 0.432 133 D N -1.472 118.835 120.400 -0.154 0.000 2.104 133 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 133 D C 2.076 178.283 176.300 -0.156 0.000 0.994 133 D CA 1.523 55.341 54.000 -0.303 0.000 0.830 133 D CB 0.093 40.501 40.800 -0.655 0.000 0.959 133 D HN 0.402 nan 8.370 nan 0.000 0.452 134 S N -0.230 115.426 115.700 -0.073 0.000 2.368 134 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 134 S C 2.105 176.686 174.600 -0.031 0.000 1.030 134 S CA 1.010 59.193 58.200 -0.028 0.000 0.999 134 S CB -0.496 62.700 63.200 -0.008 0.000 0.844 134 S HN 0.470 nan 8.310 nan 0.000 0.459 135 A N 1.594 124.388 122.820 -0.043 0.000 1.877 135 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 135 A C 2.090 179.631 177.584 -0.072 0.000 1.186 135 A CA 1.311 53.318 52.037 -0.049 0.000 0.620 135 A CB -0.785 18.190 19.000 -0.042 0.000 0.822 135 A HN 0.475 nan 8.150 nan 0.000 0.443 136 I N -0.298 120.223 120.570 -0.082 0.000 2.208 136 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 136 I C 2.582 178.681 176.117 -0.029 0.000 1.097 136 I CA 1.822 63.067 61.300 -0.093 0.000 1.363 136 I CB -0.654 37.278 38.000 -0.113 0.000 1.051 136 I HN 0.275 nan 8.210 nan 0.000 0.413 137 T N -0.246 114.309 114.554 0.002 0.000 2.746 137 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 137 T C 1.911 176.743 174.700 0.220 0.000 1.039 137 T CA 1.991 64.169 62.100 0.131 0.000 1.142 137 T CB -0.424 68.502 68.868 0.096 0.000 0.866 137 T HN 0.361 nan 8.240 nan 0.000 0.444 138 T N 2.433 117.043 114.554 0.092 0.000 2.746 138 T HA 0.036 4.385 4.350 -0.001 0.000 0.267 138 T C 1.966 176.701 174.700 0.058 0.000 1.039 138 T CA 0.914 63.055 62.100 0.069 0.000 1.142 138 T CB -0.421 68.448 68.868 0.001 0.000 0.866 138 T HN 0.263 nan 8.240 nan 0.000 0.444 139 L N -0.647 120.556 121.223 -0.032 0.000 2.109 139 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 139 L C 2.357 179.228 176.870 0.003 0.000 1.086 139 L CA 1.246 55.992 54.840 -0.156 0.000 0.760 139 L CB -0.567 41.107 42.059 -0.641 0.000 0.910 139 L HN 0.241 nan 8.230 nan 0.000 0.437 140 Y N -0.124 120.122 120.300 -0.090 0.000 2.165 140 Y HA -0.291 4.258 4.550 -0.001 0.000 0.286 140 Y C 1.958 177.730 175.900 -0.214 0.000 1.155 140 Y CA 1.703 59.720 58.100 -0.138 0.000 1.164 140 Y CB -0.148 38.169 38.460 -0.238 0.000 0.978 140 Y HN 0.071 nan 8.280 nan 0.000 0.513 141 Y N -1.876 118.519 120.300 0.159 0.000 2.457 141 Y HA 0.056 4.605 4.550 -0.001 0.000 0.263 141 Y C -0.025 175.941 175.900 0.111 0.000 1.164 141 Y CA -0.002 58.160 58.100 0.103 0.000 1.274 141 Y CB -0.657 37.875 38.460 0.120 0.000 1.097 141 Y HN 0.122 nan 8.280 nan 0.000 0.523 142 Y N 1.346 121.667 120.300 0.034 0.000 2.986 142 Y HA -0.313 4.236 4.550 -0.001 0.000 0.200 142 Y C -0.220 175.713 175.900 0.055 0.000 1.324 142 Y CA 0.243 58.323 58.100 -0.033 0.000 0.825 142 Y CB -1.747 36.648 38.460 -0.108 0.000 1.251 142 Y HN -0.007 nan 8.280 nan 0.000 0.413 143 T N 4.446 118.887 114.554 -0.188 0.000 2.855 143 T HA 0.488 4.838 4.350 -0.001 0.000 0.290 143 T C 1.540 175.992 174.700 -0.412 0.000 0.941 143 T CA 0.173 62.148 62.100 -0.208 0.000 1.030 143 T CB 0.663 69.485 68.868 -0.077 0.000 0.935 143 T HN 0.699 nan 8.240 nan 0.000 0.564 144 A N 3.550 125.993 122.820 -0.628 0.000 1.903 144 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 144 A C 2.449 179.909 177.584 -0.205 0.000 1.191 144 A CA 2.329 53.995 52.037 -0.619 0.000 0.638 144 A CB -0.878 17.913 19.000 -0.349 0.000 0.823 144 A HN 0.799 nan 8.150 nan 0.000 0.451 145 S N -1.586 114.041 115.700 -0.121 0.000 2.547 145 S HA 0.049 4.518 4.470 -0.001 0.000 0.235 145 S C 1.373 175.949 174.600 -0.041 0.000 0.980 145 S CA 1.225 59.398 58.200 -0.045 0.000 0.941 145 S CB -0.089 63.094 63.200 -0.029 0.000 0.763 145 S HN 0.383 nan 8.310 nan 0.000 0.532 146 S N 0.231 115.890 115.700 -0.067 0.000 2.603 146 S HA 0.542 5.011 4.470 -0.001 0.000 0.232 146 S C 1.859 176.439 174.600 -0.033 0.000 1.016 146 S CA 0.125 58.298 58.200 -0.046 0.000 0.976 146 S CB 0.300 63.474 63.200 -0.044 0.000 0.921 146 S HN 0.641 nan 8.310 nan 0.000 0.516 147 A N 2.014 124.815 122.820 -0.032 0.000 1.902 147 A HA 0.074 4.394 4.320 -0.001 0.000 0.217 147 A C 2.290 179.932 177.584 0.096 0.000 1.181 147 A CA 1.733 53.803 52.037 0.054 0.000 0.623 147 A CB -0.964 18.119 19.000 0.139 0.000 0.818 147 A HN 0.515 nan 8.150 nan 0.000 0.443 148 A N -0.723 122.114 122.820 0.029 0.000 1.902 148 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 148 A C 2.463 180.008 177.584 -0.064 0.000 1.181 148 A CA 2.116 54.056 52.037 -0.161 0.000 0.623 148 A CB -0.878 17.890 19.000 -0.388 0.000 0.818 148 A HN 0.445 nan 8.150 nan 0.000 0.443 149 S N -0.361 115.314 115.700 -0.042 0.000 2.356 149 S HA -0.025 4.444 4.470 -0.001 0.000 0.223 149 S C 2.335 176.930 174.600 -0.009 0.000 1.032 149 S CA 1.161 59.344 58.200 -0.027 0.000 1.005 149 S CB -0.471 62.710 63.200 -0.032 0.000 0.867 149 S HN 0.801 nan 8.310 nan 0.000 0.449 150 A N 1.297 124.112 122.820 -0.008 0.000 1.908 150 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 150 A C 2.102 179.691 177.584 0.008 0.000 1.181 150 A CA 1.280 53.309 52.037 -0.013 0.000 0.627 150 A CB -0.737 18.242 19.000 -0.035 0.000 0.818 150 A HN 0.463 nan 8.150 nan 0.000 0.445 151 L N -0.835 120.418 121.223 0.051 0.000 2.093 151 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 151 L C 2.507 179.459 176.870 0.137 0.000 1.085 151 L CA 0.852 55.765 54.840 0.122 0.000 0.755 151 L CB -0.446 41.772 42.059 0.265 0.000 0.904 151 L HN 0.363 nan 8.230 nan 0.000 0.435 152 L N -1.180 120.106 121.223 0.106 0.000 2.083 152 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 152 L C 2.477 179.410 176.870 0.106 0.000 1.083 152 L CA 0.835 55.757 54.840 0.135 0.000 0.752 152 L CB -0.480 41.630 42.059 0.086 0.000 0.899 152 L HN 0.056 nan 8.230 nan 0.000 0.433 153 V N -0.249 119.695 119.914 0.050 0.000 2.307 153 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 153 V C 2.342 178.474 176.094 0.063 0.000 1.045 153 V CA 1.643 63.959 62.300 0.028 0.000 1.024 153 V CB -0.377 31.443 31.823 -0.005 0.000 0.651 153 V HN 0.324 nan 8.190 nan 0.000 0.449 154 L N 0.040 121.303 121.223 0.068 0.000 2.017 154 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 154 L C 2.175 179.123 176.870 0.131 0.000 1.073 154 L CA 1.954 56.846 54.840 0.086 0.000 0.745 154 L CB -0.513 41.574 42.059 0.047 0.000 0.894 154 L HN 0.221 nan 8.230 nan 0.000 0.432 155 I N -0.749 119.911 120.570 0.150 0.000 2.179 155 I HA -0.344 3.825 4.170 -0.001 0.000 0.242 155 I C 2.551 178.767 176.117 0.165 0.000 1.088 155 I CA 1.583 62.979 61.300 0.161 0.000 1.357 155 I CB -0.395 37.695 38.000 0.151 0.000 1.051 155 I HN 0.403 nan 8.210 nan 0.000 0.409 156 Q N 0.037 119.945 119.800 0.181 0.000 2.170 156 Q HA -0.139 4.200 4.340 -0.001 0.000 0.203 156 Q C 2.221 178.309 176.000 0.147 0.000 0.976 156 Q CA 1.643 57.542 55.803 0.160 0.000 0.858 156 Q CB -0.105 28.699 28.738 0.109 0.000 0.907 156 Q HN 0.418 nan 8.270 nan 0.000 0.433 157 S N -0.212 115.581 115.700 0.156 0.000 2.561 157 S HA -0.050 4.419 4.470 -0.001 0.000 0.225 157 S C 1.673 176.436 174.600 0.272 0.000 0.977 157 S CA 1.219 59.554 58.200 0.225 0.000 0.926 157 S CB 0.039 63.356 63.200 0.195 0.000 0.769 157 S HN 0.576 nan 8.310 nan 0.000 0.533 158 T N -0.728 113.928 114.554 0.171 0.000 3.393 158 T HA 0.445 4.794 4.350 -0.001 0.000 0.231 158 T C 2.023 176.705 174.700 -0.030 0.000 0.983 158 T CA 0.426 62.582 62.100 0.094 0.000 1.272 158 T CB -0.748 68.223 68.868 0.172 0.000 1.214 158 T HN 0.129 nan 8.240 nan 0.000 0.368 159 A N 2.083 124.903 122.820 0.000 0.000 1.877 159 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 159 A C 2.363 179.868 177.584 -0.131 0.000 1.186 159 A CA 1.711 53.699 52.037 -0.082 0.000 0.620 159 A CB -0.785 18.194 19.000 -0.035 0.000 0.822 159 A HN 0.563 nan 8.150 nan 0.000 0.443 160 E N 0.217 120.412 120.200 -0.007 0.000 2.106 160 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 160 E C 2.315 178.957 176.600 0.070 0.000 0.984 160 E CA 1.304 57.736 56.400 0.054 0.000 0.806 160 E CB -0.576 29.224 29.700 0.165 0.000 0.750 160 E HN 0.536 nan 8.360 nan 0.000 0.458 161 S N 0.957 116.687 115.700 0.051 0.000 2.383 161 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 161 S C 2.073 176.622 174.600 -0.085 0.000 1.026 161 S CA 0.966 59.188 58.200 0.037 0.000 0.981 161 S CB -0.122 63.118 63.200 0.066 0.000 0.818 161 S HN 0.403 nan 8.310 nan 0.000 0.472 162 A N 1.751 124.464 122.820 -0.178 0.000 1.933 162 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 162 A C 2.121 179.559 177.584 -0.244 0.000 1.175 162 A CA 1.273 53.168 52.037 -0.238 0.000 0.628 162 A CB -0.374 18.468 19.000 -0.263 0.000 0.814 162 A HN 0.433 nan 8.150 nan 0.000 0.444 163 R N -2.600 117.696 120.500 -0.339 0.000 2.153 163 R HA 0.061 4.400 4.340 -0.001 0.000 0.218 163 R C -0.649 175.288 176.300 -0.605 0.000 1.072 163 R CA 0.642 56.389 56.100 -0.588 0.000 0.990 163 R CB -0.002 29.633 30.300 -1.108 0.000 0.889 163 R HN 0.555 nan 8.270 nan 0.000 0.452 164 Y N -0.417 119.864 120.300 -0.032 0.000 2.354 164 Y HA 0.211 4.761 4.550 -0.001 0.000 0.330 164 Y C 0.663 176.601 175.900 0.064 0.000 1.011 164 Y CA -1.185 56.951 58.100 0.060 0.000 1.099 164 Y CB 1.676 40.209 38.460 0.122 0.000 1.179 164 Y HN -0.298 nan 8.280 nan 0.000 0.442 165 K N 2.262 122.798 120.400 0.227 0.000 2.097 165 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 165 K C 1.718 178.424 176.600 0.177 0.000 1.049 165 K CA 1.684 58.059 56.287 0.147 0.000 0.933 165 K CB -0.092 32.482 32.500 0.124 0.000 0.717 165 K HN 0.699 nan 8.250 nan 0.000 0.442 166 F N 1.785 121.807 119.950 0.119 0.000 2.095 166 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 166 F C 1.741 177.591 175.800 0.083 0.000 1.104 166 F CA 1.493 59.539 58.000 0.075 0.000 1.232 166 F CB -0.123 38.903 39.000 0.043 0.000 0.987 166 F HN -0.031 nan 8.300 nan 0.000 0.475 167 I N 0.132 120.761 120.570 0.099 0.000 2.252 167 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 167 I C 2.501 178.640 176.117 0.037 0.000 1.102 167 I CA 1.707 63.027 61.300 0.033 0.000 1.385 167 I CB -0.789 37.325 38.000 0.190 0.000 1.064 167 I HN 0.279 nan 8.210 nan 0.000 0.414 168 E N 1.292 121.545 120.200 0.088 0.000 2.058 168 E HA -0.300 4.049 4.350 -0.001 0.000 0.194 168 E C 2.148 178.824 176.600 0.126 0.000 0.997 168 E CA 1.638 58.127 56.400 0.148 0.000 0.801 168 E CB -0.027 29.695 29.700 0.037 0.000 0.746 168 E HN 0.558 nan 8.360 nan 0.000 0.450 169 Q N -0.378 119.410 119.800 -0.020 0.000 2.050 169 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 169 Q C 2.443 178.323 176.000 -0.200 0.000 0.980 169 Q CA 1.387 57.137 55.803 -0.088 0.000 0.840 169 Q CB -0.049 28.619 28.738 -0.115 0.000 0.898 169 Q HN 0.298 nan 8.270 nan 0.000 0.424 170 Q N 0.442 120.031 119.800 -0.352 0.000 2.050 170 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 170 Q C 2.184 177.950 176.000 -0.390 0.000 0.980 170 Q CA 1.310 56.833 55.803 -0.467 0.000 0.840 170 Q CB -0.258 28.200 28.738 -0.467 0.000 0.898 170 Q HN 0.477 nan 8.270 nan 0.000 0.424 171 I N 0.102 120.623 120.570 -0.081 0.000 2.252 171 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 171 I C 2.287 178.242 176.117 -0.270 0.000 1.102 171 I CA 1.183 62.472 61.300 -0.018 0.000 1.385 171 I CB -0.633 37.366 38.000 -0.002 0.000 1.064 171 I HN 0.215 nan 8.210 nan 0.000 0.414 172 G N 0.546 109.197 108.800 -0.248 0.000 2.471 172 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.219 172 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.219 172 G C 1.728 176.568 174.900 -0.100 0.000 1.125 172 G CA 0.324 45.318 45.100 -0.177 0.000 0.775 172 G HN 0.298 nan 8.290 nan 0.000 0.548 173 K N -0.308 120.004 120.400 -0.148 0.000 2.148 173 K HA 0.019 4.338 4.320 -0.001 0.000 0.204 173 K C 0.564 177.085 176.600 -0.133 0.000 1.050 173 K CA 0.311 56.511 56.287 -0.144 0.000 0.942 173 K CB 0.070 32.438 32.500 -0.220 0.000 0.724 173 K HN 0.040 nan 8.250 nan 0.000 0.446 174 R N 0.972 121.379 120.500 -0.154 0.000 2.408 174 R HA 0.076 4.415 4.340 -0.001 0.000 0.308 174 R C 0.743 177.038 176.300 -0.009 0.000 1.210 174 R CA -0.063 55.999 56.100 -0.064 0.000 1.115 174 R CB 0.550 30.861 30.300 0.018 0.000 1.127 174 R HN -0.090 nan 8.270 nan 0.000 0.523 175 V N 0.731 120.648 119.914 0.005 0.000 2.575 175 V HA -0.041 4.078 4.120 -0.001 0.000 0.242 175 V C 0.737 176.866 176.094 0.059 0.000 1.045 175 V CA 1.320 63.645 62.300 0.041 0.000 1.065 175 V CB 0.093 31.941 31.823 0.041 0.000 0.717 175 V HN 0.604 nan 8.190 nan 0.000 0.467 176 D N 0.332 120.752 120.400 0.033 0.000 2.431 176 D HA 0.181 4.820 4.640 -0.001 0.000 0.213 176 D C 0.503 176.821 176.300 0.031 0.000 1.130 176 D CA 0.177 54.192 54.000 0.025 0.000 0.834 176 D CB 0.697 41.496 40.800 -0.001 0.000 0.985 176 D HN 0.598 nan 8.370 nan 0.000 0.504 177 K N -0.492 119.935 120.400 0.045 0.000 2.499 177 K HA 0.538 4.858 4.320 -0.001 0.000 0.277 177 K C -0.487 176.168 176.600 0.093 0.000 1.025 177 K CA -0.755 55.565 56.287 0.055 0.000 0.900 177 K CB 1.604 34.128 32.500 0.041 0.000 1.494 177 K HN -0.138 nan 8.250 nan 0.000 0.442 178 T N -1.739 112.878 114.554 0.105 0.000 2.927 178 T HA 0.795 5.144 4.350 -0.001 0.000 0.286 178 T C -0.560 174.283 174.700 0.239 0.000 1.040 178 T CA -0.735 61.455 62.100 0.150 0.000 1.010 178 T CB 0.761 69.659 68.868 0.050 0.000 1.177 178 T HN 0.667 nan 8.240 nan 0.000 0.546 179 F N -1.198 118.737 119.950 -0.027 0.000 2.668 179 F HA 0.730 5.256 4.527 -0.001 0.000 0.309 179 F C -2.243 173.543 175.800 -0.024 0.000 1.117 179 F CA -1.884 56.101 58.000 -0.025 0.000 0.951 179 F CB 0.879 39.859 39.000 -0.033 0.000 1.323 179 F HN 0.602 nan 8.300 nan 0.000 0.451 180 L N 3.916 125.061 121.223 -0.131 0.000 2.289 180 L HA 0.501 4.840 4.340 -0.001 0.000 0.285 180 L C -2.147 174.603 176.870 -0.200 0.000 1.049 180 L CA -1.910 52.787 54.840 -0.239 0.000 0.804 180 L CB 1.518 43.529 42.059 -0.080 0.000 1.195 180 L HN 0.464 nan 8.230 nan 0.000 0.428 181 P HA 0.059 nan 4.420 nan 0.000 0.271 181 P C -0.381 176.946 177.300 0.046 0.000 1.216 181 P CA -0.338 62.719 63.100 -0.070 0.000 0.776 181 P CB 1.078 32.697 31.700 -0.134 0.000 0.881 182 S N 2.612 118.400 115.700 0.147 0.000 2.608 182 S HA 0.139 4.608 4.470 -0.001 0.000 0.261 182 S C 1.594 176.230 174.600 0.060 0.000 1.314 182 S CA -0.666 57.600 58.200 0.111 0.000 0.992 182 S CB 0.089 63.385 63.200 0.160 0.000 0.935 182 S HN 0.381 nan 8.310 nan 0.000 0.564 183 L N 0.742 121.983 121.223 0.029 0.000 2.191 183 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 183 L C 2.958 179.823 176.870 -0.008 0.000 1.103 183 L CA 1.386 56.225 54.840 -0.000 0.000 0.769 183 L CB -1.116 40.938 42.059 -0.008 0.000 0.908 183 L HN 0.941 nan 8.230 nan 0.000 0.438 184 A N -0.216 122.605 122.820 0.001 0.000 1.873 184 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 184 A C 2.371 179.938 177.584 -0.029 0.000 1.186 184 A CA 2.232 54.235 52.037 -0.056 0.000 0.616 184 A CB -0.825 18.103 19.000 -0.121 0.000 0.823 184 A HN 0.344 nan 8.150 nan 0.000 0.442 185 T N 0.521 115.148 114.554 0.122 0.000 2.652 185 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 185 T C 1.795 176.505 174.700 0.018 0.000 1.039 185 T CA 1.687 63.891 62.100 0.172 0.000 1.153 185 T CB -0.455 68.555 68.868 0.236 0.000 0.863 185 T HN 0.425 nan 8.240 nan 0.000 0.428 186 I N 0.931 121.493 120.570 -0.013 0.000 2.286 186 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 186 I C 2.767 178.848 176.117 -0.060 0.000 1.115 186 I CA 0.839 62.098 61.300 -0.069 0.000 1.392 186 I CB -0.405 37.542 38.000 -0.089 0.000 1.065 186 I HN 0.224 nan 8.210 nan 0.000 0.418 187 S N 1.007 116.676 115.700 -0.051 0.000 2.370 187 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 187 S C 2.059 176.627 174.600 -0.054 0.000 1.033 187 S CA 1.315 59.488 58.200 -0.044 0.000 1.011 187 S CB -0.255 62.913 63.200 -0.054 0.000 0.852 187 S HN 0.326 nan 8.310 nan 0.000 0.457 188 L N 0.946 122.078 121.223 -0.151 0.000 2.017 188 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 188 L C 2.676 179.496 176.870 -0.083 0.000 1.073 188 L CA 1.682 56.311 54.840 -0.352 0.000 0.745 188 L CB -0.658 40.905 42.059 -0.827 0.000 0.894 188 L HN 0.399 nan 8.230 nan 0.000 0.432 189 E N 0.117 120.326 120.200 0.015 0.000 2.038 189 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 189 E C 1.881 178.654 176.600 0.288 0.000 1.000 189 E CA 1.371 57.902 56.400 0.218 0.000 0.803 189 E CB -0.211 29.544 29.700 0.090 0.000 0.750 189 E HN 0.467 nan 8.360 nan 0.000 0.448 190 N N 0.842 119.637 118.700 0.158 0.000 2.364 190 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 190 N C 0.847 176.478 175.510 0.201 0.000 1.022 190 N CA 0.733 53.885 53.050 0.170 0.000 0.883 190 N CB -0.080 38.453 38.487 0.078 0.000 0.965 190 N HN 0.182 nan 8.380 nan 0.000 0.438 191 N N -0.824 118.006 118.700 0.215 0.000 2.214 191 N HA -0.004 4.735 4.740 -0.001 0.000 0.214 191 N C 0.925 176.621 175.510 0.310 0.000 1.132 191 N CA -0.269 52.906 53.050 0.209 0.000 0.856 191 N CB 0.189 38.760 38.487 0.139 0.000 1.020 191 N HN 0.287 nan 8.380 nan 0.000 0.509 192 W N 2.394 123.839 121.300 0.243 0.000 2.335 192 W HA -0.089 4.571 4.660 -0.001 0.000 0.311 192 W C 2.027 178.615 176.519 0.114 0.000 1.213 192 W CA 1.208 58.700 57.345 0.246 0.000 1.274 192 W CB -0.312 29.295 29.460 0.246 0.000 1.148 192 W HN -0.097 nan 8.180 nan 0.000 0.498 193 S N 0.335 116.042 115.700 0.011 0.000 2.348 193 S HA -0.180 4.289 4.470 -0.001 0.000 0.221 193 S C 2.068 176.558 174.600 -0.183 0.000 1.033 193 S CA 1.750 59.824 58.200 -0.210 0.000 1.010 193 S CB -1.164 62.015 63.200 -0.034 0.000 0.891 193 S HN 0.376 nan 8.310 nan 0.000 0.442 194 A N 1.510 124.292 122.820 -0.063 0.000 1.865 194 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 194 A C 2.167 179.666 177.584 -0.142 0.000 1.191 194 A CA 1.357 53.348 52.037 -0.077 0.000 0.623 194 A CB -0.904 18.092 19.000 -0.007 0.000 0.826 194 A HN 0.441 nan 8.150 nan 0.000 0.444 195 L N -0.477 120.701 121.223 -0.075 0.000 2.042 195 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 195 L C 2.928 179.675 176.870 -0.205 0.000 1.076 195 L CA 1.573 56.363 54.840 -0.083 0.000 0.749 195 L CB -0.444 41.686 42.059 0.117 0.000 0.893 195 L HN 0.363 nan 8.230 nan 0.000 0.432 196 S N -0.480 115.050 115.700 -0.284 0.000 2.359 196 S HA -0.259 4.210 4.470 -0.001 0.000 0.224 196 S C 1.948 176.379 174.600 -0.281 0.000 1.035 196 S CA 1.616 59.605 58.200 -0.350 0.000 1.018 196 S CB -0.194 62.627 63.200 -0.633 0.000 0.876 196 S HN 0.326 nan 8.310 nan 0.000 0.448 197 K N 0.730 120.963 120.400 -0.278 0.000 2.026 197 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 197 K C 2.195 178.631 176.600 -0.273 0.000 1.048 197 K CA 1.196 57.344 56.287 -0.231 0.000 0.929 197 K CB -0.110 32.276 32.500 -0.191 0.000 0.713 197 K HN 0.177 nan 8.250 nan 0.000 0.439 198 Q N 0.625 120.165 119.800 -0.432 0.000 2.124 198 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 198 Q C 2.199 177.804 176.000 -0.659 0.000 0.977 198 Q CA 1.280 56.635 55.803 -0.747 0.000 0.850 198 Q CB -0.226 27.621 28.738 -1.484 0.000 0.901 198 Q HN 0.460 nan 8.270 nan 0.000 0.429 199 I N 0.684 120.992 120.570 -0.436 0.000 2.226 199 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 199 I C 2.386 178.550 176.117 0.079 0.000 1.100 199 I CA 1.224 62.494 61.300 -0.050 0.000 1.374 199 I CB -0.206 37.810 38.000 0.027 0.000 1.057 199 I HN 0.238 nan 8.210 nan 0.000 0.413 200 Q N 0.402 120.181 119.800 -0.034 0.000 2.119 200 Q HA -0.146 4.194 4.340 -0.001 0.000 0.201 200 Q C 2.333 178.327 176.000 -0.011 0.000 0.972 200 Q CA 1.375 57.166 55.803 -0.021 0.000 0.847 200 Q CB -0.011 28.684 28.738 -0.072 0.000 0.903 200 Q HN 0.539 nan 8.270 nan 0.000 0.433 201 I N 0.378 120.922 120.570 -0.044 0.000 2.202 201 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 201 I C 2.365 178.518 176.117 0.060 0.000 1.091 201 I CA 0.857 62.147 61.300 -0.016 0.000 1.368 201 I CB -0.359 37.610 38.000 -0.052 0.000 1.058 201 I HN 0.165 nan 8.210 nan 0.000 0.410 202 A N 0.810 123.706 122.820 0.126 0.000 1.940 202 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 202 A C 2.459 180.216 177.584 0.290 0.000 1.176 202 A CA 2.199 54.392 52.037 0.259 0.000 0.631 202 A CB -0.914 18.322 19.000 0.393 0.000 0.814 202 A HN 0.554 nan 8.150 nan 0.000 0.446 203 S N -0.479 115.373 115.700 0.253 0.000 2.440 203 S HA -0.123 4.346 4.470 -0.001 0.000 0.238 203 S C 1.314 175.907 174.600 -0.012 0.000 1.010 203 S CA 1.809 60.015 58.200 0.011 0.000 0.972 203 S CB -0.917 62.179 63.200 -0.173 0.000 0.774 203 S HN 0.898 nan 8.310 nan 0.000 0.501 204 T N -2.439 112.132 114.554 0.029 0.000 3.252 204 T HA 0.422 4.771 4.350 -0.001 0.000 0.286 204 T C 0.098 174.820 174.700 0.035 0.000 1.013 204 T CA -0.476 61.632 62.100 0.013 0.000 0.914 204 T CB -0.289 68.576 68.868 -0.005 0.000 1.131 204 T HN 0.328 nan 8.240 nan 0.000 0.529 205 N N 2.023 120.764 118.700 0.068 0.000 2.475 205 N HA 0.177 4.916 4.740 -0.001 0.000 0.272 205 N C -0.039 175.522 175.510 0.085 0.000 1.482 205 N CA -0.272 52.819 53.050 0.069 0.000 0.863 205 N CB -0.414 38.119 38.487 0.076 0.000 1.400 205 N HN 0.424 nan 8.380 nan 0.000 0.489 206 N N 0.702 119.454 118.700 0.088 0.000 2.727 206 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 206 N C 0.573 176.154 175.510 0.118 0.000 1.048 206 N CA 0.898 54.003 53.050 0.091 0.000 0.714 206 N CB -1.123 37.397 38.487 0.056 0.000 0.959 206 N HN 0.644 nan 8.380 nan 0.000 0.544 207 G N -0.932 107.988 108.800 0.199 0.000 2.189 207 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.267 207 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.267 207 G C -0.189 174.783 174.900 0.119 0.000 0.975 207 G CA 0.729 45.937 45.100 0.180 0.000 0.644 207 G HN 0.541 nan 8.290 nan 0.000 0.537 208 Q N -0.204 119.678 119.800 0.137 0.000 2.256 208 Q HA 0.573 4.912 4.340 -0.001 0.000 0.254 208 Q C 0.155 176.328 176.000 0.288 0.000 0.916 208 Q CA -0.660 55.221 55.803 0.131 0.000 0.932 208 Q CB 0.891 29.674 28.738 0.075 0.000 1.207 208 Q HN 0.153 nan 8.270 nan 0.000 0.426 209 F N 1.171 121.120 119.950 -0.002 0.000 2.418 209 F HA 0.040 4.566 4.527 -0.001 0.000 0.341 209 F C 1.786 177.587 175.800 0.001 0.000 1.120 209 F CA -0.600 57.400 58.000 -0.001 0.000 1.232 209 F CB 0.489 39.484 39.000 -0.009 0.000 1.175 209 F HN 0.660 nan 8.300 nan 0.000 0.569 210 E N 0.500 120.792 120.200 0.153 0.000 2.076 210 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 210 E C -0.281 176.369 176.600 0.083 0.000 0.979 210 E CA 0.717 57.164 56.400 0.080 0.000 0.807 210 E CB 0.382 30.096 29.700 0.024 0.000 0.761 210 E HN 0.504 nan 8.360 nan 0.000 0.454 211 S N 1.268 117.022 115.700 0.090 0.000 2.521 211 S HA 0.440 4.909 4.470 -0.001 0.000 0.295 211 S C -2.669 172.034 174.600 0.172 0.000 1.098 211 S CA -1.352 56.900 58.200 0.087 0.000 0.999 211 S CB 1.989 65.210 63.200 0.034 0.000 1.034 211 S HN 0.022 nan 8.310 nan 0.000 0.483 212 P HA 0.301 nan 4.420 nan 0.000 0.272 212 P C -1.188 176.218 177.300 0.178 0.000 1.223 212 P CA -0.477 62.737 63.100 0.191 0.000 0.784 212 P CB 0.481 32.233 31.700 0.086 0.000 0.923 213 V N 3.218 123.268 119.914 0.226 0.000 2.378 213 V HA 0.200 4.319 4.120 -0.001 0.000 0.288 213 V C 0.041 176.195 176.094 0.101 0.000 1.016 213 V CA -0.671 61.724 62.300 0.158 0.000 0.840 213 V CB 1.810 33.756 31.823 0.205 0.000 0.994 213 V HN 0.222 nan 8.190 nan 0.000 0.431 214 V N 7.174 127.125 119.914 0.063 0.000 2.432 214 V HA 0.481 4.600 4.120 -0.001 0.000 0.275 214 V C 0.056 176.164 176.094 0.024 0.000 1.043 214 V CA -0.132 62.189 62.300 0.034 0.000 0.925 214 V CB 1.131 32.968 31.823 0.024 0.000 0.985 214 V HN 0.626 nan 8.190 nan 0.000 0.466 215 L N 4.822 126.047 121.223 0.005 0.000 2.283 215 L HA 0.662 5.001 4.340 -0.001 0.000 0.259 215 L C -0.936 175.914 176.870 -0.033 0.000 1.027 215 L CA -0.969 53.862 54.840 -0.016 0.000 0.828 215 L CB 2.258 44.299 42.059 -0.030 0.000 1.380 215 L HN 0.326 nan 8.230 nan 0.000 0.425 216 I N 1.200 121.741 120.570 -0.049 0.000 2.354 216 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 216 I C -0.406 175.662 176.117 -0.080 0.000 0.989 216 I CA -0.532 60.737 61.300 -0.050 0.000 1.188 216 I CB 1.179 39.156 38.000 -0.039 0.000 1.342 216 I HN 0.589 nan 8.210 nan 0.000 0.457 217 D N 4.302 124.655 120.400 -0.078 0.000 2.478 217 D HA 0.177 4.816 4.640 -0.001 0.000 0.269 217 D C 1.397 177.641 176.300 -0.093 0.000 1.232 217 D CA -0.381 53.554 54.000 -0.109 0.000 1.059 217 D CB 0.397 41.142 40.800 -0.093 0.000 1.104 217 D HN 0.563 nan 8.370 nan 0.000 0.566 218 G N -0.935 107.802 108.800 -0.106 0.000 2.479 218 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 218 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 218 G C 0.901 175.793 174.900 -0.013 0.000 1.115 218 G CA 0.307 45.379 45.100 -0.048 0.000 0.757 218 G HN 0.538 nan 8.290 nan 0.000 0.560 219 N N 1.091 119.777 118.700 -0.023 0.000 2.295 219 N HA 0.030 4.769 4.740 -0.001 0.000 0.221 219 N C 0.371 175.874 175.510 -0.012 0.000 1.129 219 N CA -0.041 53.003 53.050 -0.011 0.000 0.836 219 N CB 0.253 38.731 38.487 -0.014 0.000 1.040 219 N HN 0.133 nan 8.380 nan 0.000 0.494 220 N N 0.610 119.301 118.700 -0.015 0.000 2.778 220 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 220 N C 0.054 175.553 175.510 -0.018 0.000 1.069 220 N CA 0.790 53.832 53.050 -0.014 0.000 0.831 220 N CB -1.145 37.339 38.487 -0.005 0.000 1.142 220 N HN 0.576 nan 8.380 nan 0.000 0.573 221 Q N 0.808 120.594 119.800 -0.024 0.000 2.288 221 Q HA 0.271 4.610 4.340 -0.001 0.000 0.254 221 Q C 0.192 176.175 176.000 -0.028 0.000 0.932 221 Q CA -0.506 55.283 55.803 -0.024 0.000 0.902 221 Q CB 0.824 29.548 28.738 -0.025 0.000 1.203 221 Q HN 0.214 nan 8.270 nan 0.000 0.415 222 R N 2.817 123.303 120.500 -0.022 0.000 2.442 222 R HA 0.308 4.647 4.340 -0.001 0.000 0.291 222 R C -0.882 175.404 176.300 -0.024 0.000 1.069 222 R CA -0.164 55.923 56.100 -0.021 0.000 1.022 222 R CB 0.400 30.692 30.300 -0.014 0.000 0.976 222 R HN 0.541 nan 8.270 nan 0.000 0.443 223 V N 0.151 120.049 119.914 -0.027 0.000 3.040 223 V HA 0.602 4.721 4.120 -0.001 0.000 0.312 223 V C -0.819 175.262 176.094 -0.022 0.000 1.115 223 V CA -0.901 61.381 62.300 -0.031 0.000 0.998 223 V CB 2.049 33.846 31.823 -0.044 0.000 1.042 223 V HN 0.684 nan 8.190 nan 0.000 0.433 224 S N 3.174 118.858 115.700 -0.026 0.000 2.530 224 S HA 0.702 5.171 4.470 -0.001 0.000 0.322 224 S C -0.653 173.920 174.600 -0.045 0.000 1.085 224 S CA -0.667 57.523 58.200 -0.017 0.000 1.096 224 S CB 0.475 63.667 63.200 -0.013 0.000 0.988 224 S HN 0.654 nan 8.310 nan 0.000 0.466 225 I N 5.212 125.767 120.570 -0.025 0.000 2.342 225 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 225 I C 1.360 177.335 176.117 -0.236 0.000 1.010 225 I CA -0.119 61.113 61.300 -0.114 0.000 1.308 225 I CB 0.808 38.818 38.000 0.016 0.000 1.400 225 I HN 0.849 nan 8.210 nan 0.000 0.488 226 T N 1.291 115.521 114.554 -0.539 0.000 3.087 226 T HA 0.252 4.601 4.350 -0.001 0.000 0.283 226 T C 0.046 174.146 174.700 -0.999 0.000 0.956 226 T CA -0.428 61.312 62.100 -0.600 0.000 0.894 226 T CB -0.213 68.528 68.868 -0.211 0.000 1.160 226 T HN 0.652 nan 8.240 nan 0.000 0.532 227 N N -0.386 117.525 118.700 -1.316 0.000 2.823 227 N HA 0.600 5.339 4.740 -0.001 0.000 0.251 227 N C 0.623 175.775 175.510 -0.598 0.000 1.392 227 N CA -0.502 52.065 53.050 -0.806 0.000 0.864 227 N CB 0.751 39.036 38.487 -0.337 0.000 1.481 227 N HN -0.027 nan 8.380 nan 0.000 0.508 228 A N -0.288 122.370 122.820 -0.270 0.000 2.216 228 A HA 0.020 4.339 4.320 -0.001 0.000 0.214 228 A C 1.087 178.470 177.584 -0.334 0.000 1.160 228 A CA 1.159 52.979 52.037 -0.361 0.000 0.725 228 A CB -0.883 17.609 19.000 -0.846 0.000 0.784 228 A HN 0.597 nan 8.150 nan 0.000 0.472 229 S N -0.188 115.368 115.700 -0.238 0.000 2.593 229 S HA 0.403 4.872 4.470 -0.001 0.000 0.217 229 S C 1.028 175.546 174.600 -0.136 0.000 0.966 229 S CA 0.215 58.319 58.200 -0.160 0.000 0.914 229 S CB -0.198 62.931 63.200 -0.118 0.000 0.776 229 S HN 0.732 nan 8.310 nan 0.000 0.523 230 A N 1.992 124.713 122.820 -0.165 0.000 2.445 230 A HA 0.291 4.611 4.320 -0.001 0.000 0.242 230 A C 1.317 178.859 177.584 -0.071 0.000 1.075 230 A CA -0.339 51.624 52.037 -0.124 0.000 0.777 230 A CB 0.328 19.238 19.000 -0.150 0.000 1.013 230 A HN 0.119 nan 8.150 nan 0.000 0.493 231 R N 1.566 122.035 120.500 -0.053 0.000 2.127 231 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 231 R C 1.916 178.216 176.300 0.001 0.000 1.134 231 R CA 1.351 57.435 56.100 -0.026 0.000 0.975 231 R CB -1.431 28.851 30.300 -0.030 0.000 0.865 231 R HN 0.649 nan 8.270 nan 0.000 0.447 232 V N 0.648 120.564 119.914 0.003 0.000 2.594 232 V HA -0.161 3.958 4.120 -0.001 0.000 0.253 232 V C 1.986 178.144 176.094 0.107 0.000 1.069 232 V CA 1.451 63.787 62.300 0.059 0.000 1.082 232 V CB 0.015 31.874 31.823 0.060 0.000 0.680 232 V HN 0.046 nan 8.190 nan 0.000 0.469 233 V N 0.393 120.343 119.914 0.060 0.000 2.500 233 V HA -0.097 4.022 4.120 -0.001 0.000 0.243 233 V C 2.654 178.759 176.094 0.019 0.000 1.039 233 V CA 2.027 64.356 62.300 0.047 0.000 1.053 233 V CB -0.547 31.268 31.823 -0.012 0.000 0.695 233 V HN 0.775 nan 8.190 nan 0.000 0.463 234 T N -2.924 111.627 114.554 -0.004 0.000 3.054 234 T HA 0.017 4.366 4.350 -0.001 0.000 0.259 234 T C 1.125 175.843 174.700 0.030 0.000 1.092 234 T CA 1.095 63.197 62.100 0.004 0.000 1.121 234 T CB 0.068 68.927 68.868 -0.015 0.000 0.912 234 T HN 0.363 nan 8.240 nan 0.000 0.489 235 S N 0.841 116.566 115.700 0.042 0.000 2.977 235 S HA 0.403 4.872 4.470 -0.001 0.000 0.250 235 S C 0.222 174.878 174.600 0.093 0.000 1.005 235 S CA -0.766 57.468 58.200 0.057 0.000 1.081 235 S CB 0.273 63.499 63.200 0.042 0.000 1.018 235 S HN 0.430 nan 8.310 nan 0.000 0.539 236 N N 1.403 120.177 118.700 0.122 0.000 2.951 236 N HA 0.241 4.980 4.740 -0.001 0.000 0.319 236 N C -0.166 175.485 175.510 0.235 0.000 0.803 236 N CA -0.268 52.903 53.050 0.201 0.000 1.448 236 N CB -0.315 38.304 38.487 0.220 0.000 1.136 236 N HN 0.342 nan 8.380 nan 0.000 1.433 237 I N 1.781 122.509 120.570 0.264 0.000 2.826 237 I HA 0.033 4.203 4.170 -0.001 0.000 0.295 237 I C 0.825 176.961 176.117 0.031 0.000 1.213 237 I CA 0.549 61.927 61.300 0.130 0.000 1.436 237 I CB 0.803 38.902 38.000 0.165 0.000 1.348 237 I HN 0.475 nan 8.210 nan 0.000 0.570 238 A N 7.962 130.747 122.820 -0.059 0.000 2.324 238 A HA 0.475 4.794 4.320 -0.001 0.000 0.220 238 A C 0.149 177.694 177.584 -0.065 0.000 1.209 238 A CA 0.034 52.036 52.037 -0.058 0.000 0.918 238 A CB 0.260 19.216 19.000 -0.073 0.000 0.959 238 A HN 0.584 nan 8.150 nan 0.000 0.507 239 L N 0.005 121.217 121.223 -0.019 0.000 2.472 239 L HA 0.520 4.859 4.340 -0.001 0.000 0.260 239 L C -1.420 175.597 176.870 0.244 0.000 0.963 239 L CA -0.504 54.377 54.840 0.069 0.000 0.829 239 L CB 2.311 44.405 42.059 0.058 0.000 1.348 239 L HN 0.050 nan 8.230 nan 0.000 0.408 240 L N 3.067 124.361 121.223 0.118 0.000 2.333 240 L HA 0.465 4.804 4.340 -0.001 0.000 0.280 240 L C -0.589 176.182 176.870 -0.165 0.000 1.004 240 L CA -0.806 54.001 54.840 -0.055 0.000 0.820 240 L CB 2.107 44.114 42.059 -0.087 0.000 1.247 240 L HN 0.369 nan 8.230 nan 0.000 0.416 241 L N 4.151 124.998 121.223 -0.626 0.000 2.410 241 L HA 0.174 4.513 4.340 -0.001 0.000 0.273 241 L C 0.513 177.182 176.870 -0.335 0.000 1.144 241 L CA 0.493 54.974 54.840 -0.599 0.000 0.863 241 L CB 0.345 41.744 42.059 -1.100 0.000 1.140 241 L HN 0.552 nan 8.230 nan 0.000 0.463 242 N N 4.061 122.647 118.700 -0.191 0.000 2.458 242 N HA -0.046 4.693 4.740 -0.001 0.000 0.258 242 N C 1.173 176.598 175.510 -0.142 0.000 1.219 242 N CA 0.318 53.288 53.050 -0.134 0.000 0.902 242 N CB 0.764 39.199 38.487 -0.086 0.000 1.076 242 N HN 0.805 nan 8.380 nan 0.000 0.455 243 R N 3.381 123.807 120.500 -0.124 0.000 2.170 243 R HA -0.158 4.181 4.340 -0.001 0.000 0.242 243 R C 0.462 176.711 176.300 -0.084 0.000 1.145 243 R CA 1.305 57.338 56.100 -0.112 0.000 0.984 243 R CB -0.259 29.985 30.300 -0.094 0.000 0.869 243 R HN 0.467 nan 8.270 nan 0.000 0.455 244 N N 1.040 119.697 118.700 -0.071 0.000 2.364 244 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 244 N C 0.331 175.812 175.510 -0.047 0.000 1.022 244 N CA 0.975 53.994 53.050 -0.052 0.000 0.883 244 N CB -0.180 38.279 38.487 -0.046 0.000 0.965 244 N HN 0.399 nan 8.380 nan 0.000 0.438 245 N N 0.119 118.782 118.700 -0.062 0.000 2.235 245 N HA 0.179 4.918 4.740 -0.001 0.000 0.209 245 N C -0.379 175.105 175.510 -0.044 0.000 1.122 245 N CA 0.068 53.090 53.050 -0.046 0.000 0.845 245 N CB 1.190 39.643 38.487 -0.057 0.000 1.004 245 N HN 0.246 nan 8.380 nan 0.000 0.499 246 I N 0.712 121.245 120.570 -0.062 0.000 2.389 246 I HA 0.431 4.600 4.170 -0.001 0.000 0.288 246 I C 0.255 176.349 176.117 -0.039 0.000 0.999 246 I CA -0.825 60.439 61.300 -0.060 0.000 1.129 246 I CB 1.708 39.643 38.000 -0.108 0.000 1.288 246 I HN -0.129 nan 8.210 nan 0.000 0.444 247 A N 0.000 122.809 122.820 -0.018 0.000 2.254 247 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 247 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 247 A CB 0.000 19.002 19.000 0.004 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486