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 1n62_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 3.353 123.931 120.570 0.012 0.000 2.330 2 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 2 I C -2.289 173.846 176.117 0.031 0.000 1.001 2 I CA -2.162 59.149 61.300 0.019 0.000 1.193 2 I CB 0.626 38.632 38.000 0.010 0.000 1.345 2 I HN 0.072 nan 8.210 nan 0.000 0.461 3 P HA 0.181 nan 4.420 nan 0.000 0.272 3 P C 0.373 177.727 177.300 0.089 0.000 1.230 3 P CA -0.204 62.947 63.100 0.085 0.000 0.788 3 P CB 0.666 32.460 31.700 0.157 0.000 0.949 4 G N 0.937 109.793 108.800 0.093 0.000 2.594 4 G HA2 0.336 4.296 3.960 -0.000 0.000 0.243 4 G HA3 0.336 4.296 3.960 -0.000 0.000 0.243 4 G C 0.005 174.988 174.900 0.138 0.000 1.229 4 G CA -0.287 44.863 45.100 0.083 0.000 0.843 4 G HN 0.604 nan 8.290 nan 0.000 0.578 5 S N -0.545 115.179 115.700 0.040 0.000 2.573 5 S HA 0.581 5.051 4.470 -0.000 0.000 0.277 5 S C -0.312 174.314 174.600 0.044 0.000 1.346 5 S CA -0.049 58.114 58.200 -0.061 0.000 1.034 5 S CB 0.406 63.542 63.200 -0.106 0.000 0.879 5 S HN 1.175 nan 8.310 nan 0.000 0.528 6 F N -1.892 118.027 119.950 -0.051 0.000 2.686 6 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 6 F C -1.219 174.539 175.800 -0.070 0.000 1.128 6 F CA -1.428 56.524 58.000 -0.079 0.000 0.946 6 F CB 0.516 39.503 39.000 -0.022 0.000 1.336 6 F HN 0.324 nan 8.300 nan 0.000 0.457 7 D N 0.647 121.082 120.400 0.057 0.000 2.264 7 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 7 D C -1.588 174.912 176.300 0.334 0.000 1.070 7 D CA 0.190 54.229 54.000 0.066 0.000 0.912 7 D CB 1.555 42.393 40.800 0.064 0.000 1.193 7 D HN 0.664 nan 8.370 nan 0.000 0.427 8 Y N 1.717 121.982 120.300 -0.058 0.000 2.376 8 Y HA 0.308 4.858 4.550 -0.000 0.000 0.340 8 Y C -0.759 174.986 175.900 -0.257 0.000 0.965 8 Y CA -0.486 57.646 58.100 0.054 0.000 1.078 8 Y CB 1.040 39.580 38.460 0.134 0.000 1.193 8 Y HN 0.345 nan 8.280 nan 0.000 0.452 9 H N 5.581 124.453 119.070 -0.329 0.000 2.690 9 H HA 0.513 5.069 4.556 -0.000 0.000 0.368 9 H C -0.794 174.230 175.328 -0.508 0.000 1.150 9 H CA -1.109 54.761 56.048 -0.298 0.000 1.174 9 H CB 2.184 31.880 29.762 -0.109 0.000 1.684 9 H HN 0.624 nan 8.280 nan 0.000 0.538 10 R N 2.393 122.779 120.500 -0.189 0.000 2.564 10 R HA 0.230 4.570 4.340 -0.000 0.000 0.282 10 R C -2.607 173.664 176.300 -0.048 0.000 1.573 10 R CA -1.646 54.364 56.100 -0.151 0.000 1.588 10 R CB 1.107 31.342 30.300 -0.108 0.000 1.154 10 R HN 0.409 nan 8.270 nan 0.000 0.606 11 P HA 0.007 nan 4.420 nan 0.000 0.269 11 P C -0.188 177.102 177.300 -0.017 0.000 1.209 11 P CA -0.057 63.030 63.100 -0.022 0.000 0.776 11 P CB 1.160 32.841 31.700 -0.032 0.000 0.876 12 K N 0.044 120.438 120.400 -0.010 0.000 2.379 12 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 12 K C 0.850 177.445 176.600 -0.008 0.000 1.031 12 K CA 0.361 56.644 56.287 -0.006 0.000 1.037 12 K CB 0.273 32.771 32.500 -0.002 0.000 0.824 12 K HN 0.623 nan 8.250 nan 0.000 0.516 13 S N -1.253 114.439 115.700 -0.013 0.000 2.607 13 S HA 0.354 4.824 4.470 -0.000 0.000 0.273 13 S C 0.830 175.419 174.600 -0.018 0.000 1.148 13 S CA -0.877 57.315 58.200 -0.013 0.000 0.833 13 S CB 0.883 64.075 63.200 -0.013 0.000 1.130 13 S HN -0.026 nan 8.310 nan 0.000 0.470 14 I N 1.153 121.712 120.570 -0.017 0.000 2.163 14 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 14 I C 2.916 179.019 176.117 -0.022 0.000 1.085 14 I CA 1.900 63.188 61.300 -0.020 0.000 1.347 14 I CB -0.770 37.219 38.000 -0.019 0.000 1.044 14 I HN 0.878 nan 8.210 nan 0.000 0.408 15 A N 0.451 123.259 122.820 -0.020 0.000 1.902 15 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 15 A C 1.900 179.468 177.584 -0.027 0.000 1.181 15 A CA 2.200 54.224 52.037 -0.022 0.000 0.623 15 A CB -0.610 18.380 19.000 -0.018 0.000 0.818 15 A HN 0.354 nan 8.150 nan 0.000 0.443 16 D N -0.015 120.370 120.400 -0.026 0.000 2.144 16 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 16 D C 2.202 178.475 176.300 -0.045 0.000 0.978 16 D CA 1.442 55.422 54.000 -0.032 0.000 0.833 16 D CB -0.380 40.405 40.800 -0.024 0.000 0.961 16 D HN 0.425 nan 8.370 nan 0.000 0.470 17 A N 0.389 123.184 122.820 -0.042 0.000 1.898 17 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 17 A C 2.457 180.008 177.584 -0.056 0.000 1.181 17 A CA 1.113 53.119 52.037 -0.051 0.000 0.620 17 A CB -0.747 18.230 19.000 -0.038 0.000 0.819 17 A HN 0.141 nan 8.150 nan 0.000 0.442 18 V N -0.114 119.774 119.914 -0.043 0.000 2.343 18 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 18 V C 3.048 179.112 176.094 -0.050 0.000 1.051 18 V CA 1.921 64.197 62.300 -0.040 0.000 1.036 18 V CB -1.155 30.650 31.823 -0.029 0.000 0.654 18 V HN 0.614 nan 8.190 nan 0.000 0.451 19 A N -0.570 122.219 122.820 -0.051 0.000 1.933 19 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 19 A C 2.136 179.668 177.584 -0.086 0.000 1.175 19 A CA 1.791 53.794 52.037 -0.058 0.000 0.628 19 A CB -0.493 18.479 19.000 -0.048 0.000 0.814 19 A HN 0.415 nan 8.150 nan 0.000 0.444 20 L N -0.288 120.868 121.223 -0.111 0.000 2.027 20 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 20 L C 2.378 179.142 176.870 -0.177 0.000 1.074 20 L CA 1.535 56.266 54.840 -0.182 0.000 0.745 20 L CB -0.700 41.220 42.059 -0.233 0.000 0.898 20 L HN 0.407 nan 8.230 nan 0.000 0.433 21 L N -1.471 119.677 121.223 -0.125 0.000 2.083 21 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 21 L C 2.266 179.089 176.870 -0.078 0.000 1.083 21 L CA 1.574 56.357 54.840 -0.094 0.000 0.752 21 L CB -0.961 41.063 42.059 -0.057 0.000 0.899 21 L HN 0.271 nan 8.230 nan 0.000 0.433 22 T N -0.702 113.810 114.554 -0.070 0.000 2.737 22 T HA -0.207 4.143 4.350 -0.000 0.000 0.265 22 T C 1.923 176.585 174.700 -0.063 0.000 1.038 22 T CA 1.334 63.401 62.100 -0.054 0.000 1.144 22 T CB -0.058 68.783 68.868 -0.045 0.000 0.866 22 T HN 0.261 nan 8.240 nan 0.000 0.434 23 K N 0.792 121.140 120.400 -0.086 0.000 2.026 23 K HA -0.018 4.301 4.320 -0.000 0.000 0.208 23 K C 2.013 178.549 176.600 -0.108 0.000 1.048 23 K CA 1.276 57.507 56.287 -0.093 0.000 0.929 23 K CB -0.233 32.199 32.500 -0.114 0.000 0.713 23 K HN 0.293 nan 8.250 nan 0.000 0.439 24 L N 0.118 121.247 121.223 -0.157 0.000 2.509 24 L HA 0.134 4.474 4.340 -0.000 0.000 0.222 24 L C 1.328 178.153 176.870 -0.075 0.000 1.123 24 L CA 0.235 54.961 54.840 -0.189 0.000 0.856 24 L CB -0.298 41.538 42.059 -0.372 0.000 0.985 24 L HN 0.600 nan 8.230 nan 0.000 0.456 25 G N 1.018 109.786 108.800 -0.053 0.000 2.564 25 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.273 25 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.273 25 G C 0.598 175.503 174.900 0.009 0.000 1.242 25 G CA 0.600 45.691 45.100 -0.015 0.000 0.951 25 G HN 0.350 nan 8.290 nan 0.000 0.564 26 E N -0.243 119.971 120.200 0.024 0.000 2.338 26 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 26 E C 1.618 178.250 176.600 0.053 0.000 1.007 26 E CA 1.118 57.538 56.400 0.034 0.000 0.849 26 E CB -0.122 29.598 29.700 0.033 0.000 0.774 26 E HN 0.422 nan 8.360 nan 0.000 0.506 27 D N 0.089 120.537 120.400 0.080 0.000 2.350 27 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 27 D C -0.273 176.137 176.300 0.184 0.000 0.968 27 D CA 0.616 54.701 54.000 0.141 0.000 0.894 27 D CB 0.245 41.176 40.800 0.218 0.000 0.909 27 D HN 0.181 nan 8.370 nan 0.000 0.520 28 A N 0.371 123.260 122.820 0.115 0.000 2.342 28 A HA 0.658 4.978 4.320 -0.000 0.000 0.323 28 A C -0.066 177.546 177.584 0.047 0.000 1.125 28 A CA -0.675 51.425 52.037 0.106 0.000 0.785 28 A CB 1.672 20.681 19.000 0.015 0.000 1.221 28 A HN -0.158 nan 8.150 nan 0.000 0.463 29 R N 1.754 122.276 120.500 0.037 0.000 2.637 29 R HA 0.503 4.843 4.340 -0.000 0.000 0.291 29 R C -3.021 173.284 176.300 0.008 0.000 0.963 29 R CA -2.158 53.950 56.100 0.013 0.000 0.901 29 R CB 1.617 31.913 30.300 -0.006 0.000 1.160 29 R HN 0.429 nan 8.270 nan 0.000 0.457 30 P HA 0.051 nan 4.420 nan 0.000 0.268 30 P C -0.661 176.647 177.300 0.014 0.000 1.205 30 P CA -0.361 62.742 63.100 0.006 0.000 0.771 30 P CB 0.488 32.192 31.700 0.007 0.000 0.858 31 L N 2.891 124.127 121.223 0.021 0.000 2.294 31 L HA 0.646 4.986 4.340 -0.000 0.000 0.283 31 L C 0.226 177.128 176.870 0.053 0.000 1.015 31 L CA -0.394 54.470 54.840 0.040 0.000 0.831 31 L CB 0.701 42.798 42.059 0.063 0.000 1.217 31 L HN 0.461 nan 8.230 nan 0.000 0.420 32 A N 3.832 126.687 122.820 0.058 0.000 3.334 32 A HA 0.543 4.863 4.320 -0.000 0.000 0.201 32 A C 1.433 179.068 177.584 0.086 0.000 2.125 32 A CA 0.524 52.596 52.037 0.058 0.000 1.573 32 A CB -1.177 17.848 19.000 0.043 0.000 1.197 32 A HN 0.778 nan 8.150 nan 0.000 0.371 33 G N -1.674 107.185 108.800 0.098 0.000 2.572 33 G HA2 0.343 4.303 3.960 -0.000 0.000 0.216 33 G HA3 0.343 4.303 3.960 -0.000 0.000 0.216 33 G C 1.253 176.323 174.900 0.283 0.000 1.133 33 G CA 0.962 46.145 45.100 0.139 0.000 0.791 33 G HN 2.044 nan 8.290 nan 0.000 0.538 34 G N -0.557 108.365 108.800 0.204 0.000 2.168 34 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 34 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 34 G C 0.710 175.678 174.900 0.113 0.000 0.977 34 G CA 0.884 46.072 45.100 0.148 0.000 0.659 34 G HN 0.604 nan 8.290 nan 0.000 0.533 35 H N -0.213 118.893 119.070 0.061 0.000 2.526 35 H HA 0.480 5.036 4.556 -0.000 0.000 0.274 35 H C 2.224 177.608 175.328 0.093 0.000 0.999 35 H CA 1.097 57.187 56.048 0.071 0.000 1.157 35 H CB 0.627 30.430 29.762 0.069 0.000 1.407 35 H HN 0.375 nan 8.280 nan 0.000 0.568 36 S N -0.772 115.024 115.700 0.160 0.000 2.613 36 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 36 S C 1.717 176.361 174.600 0.074 0.000 1.073 36 S CA -0.131 58.151 58.200 0.136 0.000 0.899 36 S CB 0.321 63.623 63.200 0.170 0.000 0.818 36 S HN 0.207 nan 8.310 nan 0.000 0.484 37 L N 2.600 123.855 121.223 0.054 0.000 2.044 37 L HA 0.213 4.553 4.340 -0.000 0.000 0.205 37 L C 1.781 178.637 176.870 -0.022 0.000 1.075 37 L CA 1.655 56.502 54.840 0.012 0.000 0.747 37 L CB -0.593 41.470 42.059 0.007 0.000 0.903 37 L HN 0.259 nan 8.230 nan 0.000 0.435 38 I N -0.052 120.496 120.570 -0.036 0.000 2.226 38 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 38 I C -0.378 175.712 176.117 -0.044 0.000 1.100 38 I CA 1.068 62.334 61.300 -0.056 0.000 1.374 38 I CB -1.557 36.395 38.000 -0.080 0.000 1.057 38 I HN 0.256 nan 8.210 nan 0.000 0.413 39 P HA -0.169 nan 4.420 nan 0.000 0.216 39 P C 1.806 179.103 177.300 -0.005 0.000 1.150 39 P CA 1.520 64.611 63.100 -0.014 0.000 0.837 39 P CB -0.172 31.535 31.700 0.012 0.000 0.786 40 I N -5.948 114.617 120.570 -0.009 0.000 3.059 40 I HA 0.021 4.191 4.170 -0.000 0.000 0.270 40 I C 1.921 178.022 176.117 -0.026 0.000 1.238 40 I CA 1.031 62.317 61.300 -0.024 0.000 1.478 40 I CB -0.707 37.264 38.000 -0.047 0.000 1.097 40 I HN -0.161 nan 8.210 nan 0.000 0.455 41 M N 1.308 120.893 119.600 -0.025 0.000 2.200 41 M HA -0.075 4.404 4.480 -0.000 0.000 0.265 41 M C 2.150 178.453 176.300 0.004 0.000 1.066 41 M CA 1.799 57.090 55.300 -0.016 0.000 1.127 41 M CB -0.243 32.338 32.600 -0.032 0.000 1.379 41 M HN 0.134 nan 8.290 nan 0.000 0.420 42 K N -0.166 120.235 120.400 0.001 0.000 2.211 42 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 42 K C 1.777 178.380 176.600 0.006 0.000 1.050 42 K CA 1.733 58.024 56.287 0.008 0.000 0.945 42 K CB -0.274 32.227 32.500 0.002 0.000 0.732 42 K HN 0.460 nan 8.250 nan 0.000 0.451 43 T N -2.164 112.390 114.554 -0.000 0.000 3.107 43 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 43 T C 0.454 175.151 174.700 -0.004 0.000 1.096 43 T CA -0.365 61.734 62.100 -0.002 0.000 1.012 43 T CB -0.060 68.805 68.868 -0.005 0.000 0.977 43 T HN 0.145 nan 8.240 nan 0.000 0.527 44 R N 0.042 120.540 120.500 -0.003 0.000 3.641 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.286 44 R C 0.786 177.077 176.300 -0.015 0.000 1.153 44 R CA 0.645 56.743 56.100 -0.003 0.000 0.775 44 R CB -2.391 27.911 30.300 0.004 0.000 1.215 44 R HN 0.455 nan 8.270 nan 0.000 0.474 45 L N -0.604 120.603 121.223 -0.028 0.000 2.313 45 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 45 L C 1.185 178.023 176.870 -0.054 0.000 1.119 45 L CA 1.060 55.871 54.840 -0.047 0.000 0.809 45 L CB 0.050 42.068 42.059 -0.069 0.000 0.933 45 L HN 0.301 nan 8.230 nan 0.000 0.449 46 A N -0.148 122.647 122.820 -0.042 0.000 2.318 46 A HA 0.555 4.875 4.320 -0.000 0.000 0.317 46 A C 0.123 177.697 177.584 -0.016 0.000 1.159 46 A CA -0.285 51.730 52.037 -0.036 0.000 0.799 46 A CB 0.561 19.534 19.000 -0.045 0.000 1.194 46 A HN 0.164 nan 8.150 nan 0.000 0.479 47 T N 0.870 115.422 114.554 -0.003 0.000 3.585 47 T HA 0.465 4.815 4.350 -0.000 0.000 0.252 47 T C -2.439 172.277 174.700 0.028 0.000 1.382 47 T CA -1.184 60.927 62.100 0.018 0.000 1.584 47 T CB 0.007 68.888 68.868 0.021 0.000 0.892 47 T HN 0.491 nan 8.240 nan 0.000 0.671 48 P HA 0.282 nan 4.420 nan 0.000 0.269 48 P C 0.346 177.686 177.300 0.067 0.000 1.209 48 P CA -0.112 63.008 63.100 0.033 0.000 0.776 48 P CB 1.245 32.939 31.700 -0.011 0.000 0.876 49 E N 0.334 120.576 120.200 0.071 0.000 2.442 49 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 49 E C 0.209 176.665 176.600 -0.240 0.000 1.030 49 E CA 0.769 57.148 56.400 -0.036 0.000 0.869 49 E CB 0.115 29.780 29.700 -0.059 0.000 0.857 49 E HN 0.579 nan 8.360 nan 0.000 0.505 50 H N -0.416 118.775 119.070 0.202 0.000 2.865 50 H HA 0.386 4.942 4.556 -0.000 0.000 0.362 50 H C -0.433 174.988 175.328 0.155 0.000 1.114 50 H CA -0.527 55.689 56.048 0.280 0.000 1.208 50 H CB 1.749 31.650 29.762 0.231 0.000 1.727 50 H HN -0.119 nan 8.280 nan 0.000 0.534 51 L N 2.686 124.097 121.223 0.313 0.000 2.313 51 L HA 0.359 4.699 4.340 -0.000 0.000 0.283 51 L C -0.087 176.903 176.870 0.200 0.000 1.013 51 L CA -1.081 53.837 54.840 0.130 0.000 0.816 51 L CB 2.055 44.079 42.059 -0.058 0.000 1.236 51 L HN 0.267 nan 8.230 nan 0.000 0.419 52 V N 2.050 122.009 119.914 0.076 0.000 2.259 52 V HA 0.127 4.247 4.120 -0.000 0.000 0.267 52 V C -0.104 175.974 176.094 -0.027 0.000 1.051 52 V CA -0.522 61.784 62.300 0.010 0.000 0.830 52 V CB 1.025 32.825 31.823 -0.039 0.000 1.080 52 V HN 0.612 nan 8.190 nan 0.000 0.467 53 D N 3.833 124.175 120.400 -0.098 0.000 2.343 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.255 53 D C 0.887 177.167 176.300 -0.034 0.000 1.187 53 D CA -0.041 53.932 54.000 -0.044 0.000 0.875 53 D CB 1.530 42.293 40.800 -0.062 0.000 1.136 53 D HN 0.428 nan 8.370 nan 0.000 0.469 54 L N 4.011 125.236 121.223 0.003 0.000 2.599 54 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 54 L C 2.346 179.223 176.870 0.012 0.000 1.141 54 L CA -0.135 54.705 54.840 0.000 0.000 0.877 54 L CB -0.231 41.830 42.059 0.002 0.000 1.009 54 L HN 0.388 nan 8.230 nan 0.000 0.447 55 R N 0.887 121.405 120.500 0.029 0.000 2.105 55 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 55 R C 0.991 177.307 176.300 0.028 0.000 1.135 55 R CA 1.792 57.917 56.100 0.041 0.000 0.967 55 R CB 0.016 30.360 30.300 0.073 0.000 0.861 55 R HN 0.303 nan 8.270 nan 0.000 0.442 56 D N 0.144 120.555 120.400 0.018 0.000 2.340 56 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 56 D C 0.090 176.394 176.300 0.006 0.000 1.039 56 D CA 0.456 54.465 54.000 0.014 0.000 0.866 56 D CB 0.207 41.014 40.800 0.012 0.000 0.913 56 D HN 0.300 nan 8.370 nan 0.000 0.523 57 I N 0.967 121.538 120.570 0.003 0.000 2.241 57 I HA 0.141 4.311 4.170 -0.000 0.000 0.294 57 I C 1.782 177.898 176.117 -0.002 0.000 1.145 57 I CA -0.416 60.882 61.300 -0.003 0.000 1.261 57 I CB 1.114 39.109 38.000 -0.008 0.000 1.475 57 I HN -0.127 nan 8.210 nan 0.000 0.533 58 G N 3.200 111.999 108.800 -0.001 0.000 2.470 58 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 58 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 58 G C 1.132 176.028 174.900 -0.006 0.000 1.121 58 G CA 0.385 45.484 45.100 -0.001 0.000 0.766 58 G HN 0.480 nan 8.290 nan 0.000 0.553 59 D N 0.144 120.538 120.400 -0.009 0.000 2.221 59 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 59 D C 2.345 178.636 176.300 -0.015 0.000 0.982 59 D CA 0.482 54.474 54.000 -0.013 0.000 0.857 59 D CB -0.059 40.733 40.800 -0.014 0.000 0.934 59 D HN 0.322 nan 8.370 nan 0.000 0.475 60 L N -0.423 120.792 121.223 -0.013 0.000 2.558 60 L HA 0.098 4.438 4.340 -0.000 0.000 0.225 60 L C 0.053 176.914 176.870 -0.014 0.000 1.128 60 L CA -0.035 54.795 54.840 -0.016 0.000 0.868 60 L CB 0.526 42.576 42.059 -0.015 0.000 1.006 60 L HN -0.184 nan 8.230 nan 0.000 0.454 61 V N 0.046 119.955 119.914 -0.009 0.000 2.398 61 V HA 0.852 4.972 4.120 -0.000 0.000 0.286 61 V C 0.310 176.398 176.094 -0.010 0.000 1.026 61 V CA -0.460 61.837 62.300 -0.005 0.000 0.868 61 V CB 1.152 32.978 31.823 0.005 0.000 0.982 61 V HN 0.268 nan 8.190 nan 0.000 0.443 62 G N 4.239 113.032 108.800 -0.012 0.000 2.358 62 G HA2 0.425 4.385 3.960 -0.000 0.000 0.301 62 G HA3 0.425 4.385 3.960 -0.000 0.000 0.301 62 G C -1.802 173.085 174.900 -0.021 0.000 1.539 62 G CA -0.775 44.312 45.100 -0.021 0.000 0.893 62 G HN 0.566 nan 8.290 nan 0.000 0.636 63 I N 0.770 121.319 120.570 -0.035 0.000 2.468 63 I HA 0.560 4.730 4.170 -0.000 0.000 0.285 63 I C 0.047 176.096 176.117 -0.113 0.000 1.039 63 I CA -0.640 60.644 61.300 -0.027 0.000 1.074 63 I CB 2.120 40.130 38.000 0.018 0.000 1.228 63 I HN 0.488 nan 8.210 nan 0.000 0.436 64 R N 5.279 125.727 120.500 -0.087 0.000 2.621 64 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 64 R C -0.933 175.314 176.300 -0.087 0.000 0.969 64 R CA -0.619 55.399 56.100 -0.137 0.000 0.887 64 R CB 1.885 32.140 30.300 -0.075 0.000 1.180 64 R HN 0.543 nan 8.270 nan 0.000 0.450 65 E N 2.427 122.534 120.200 -0.155 0.000 2.259 65 E HA 0.108 4.458 4.350 -0.000 0.000 0.281 65 E C -0.875 175.728 176.600 0.004 0.000 1.027 65 E CA -0.147 56.267 56.400 0.025 0.000 0.838 65 E CB 1.535 31.270 29.700 0.059 0.000 1.066 65 E HN 0.397 nan 8.360 nan 0.000 0.401 66 E N 2.414 122.634 120.200 0.032 0.000 2.307 66 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 66 E C 0.141 176.751 176.600 0.017 0.000 0.900 66 E CA -0.033 56.374 56.400 0.011 0.000 0.790 66 E CB 1.068 30.767 29.700 -0.000 0.000 1.261 66 E HN 0.680 nan 8.360 nan 0.000 0.405 67 G N 2.907 111.715 108.800 0.013 0.000 2.596 67 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 67 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 67 G C 0.693 175.605 174.900 0.020 0.000 1.240 67 G CA 0.637 45.744 45.100 0.012 0.000 0.985 67 G HN 0.808 nan 8.290 nan 0.000 0.555 68 T N -1.126 113.435 114.554 0.012 0.000 3.235 68 T HA 0.435 4.785 4.350 -0.000 0.000 0.251 68 T C 0.158 174.863 174.700 0.008 0.000 1.060 68 T CA 0.986 63.091 62.100 0.010 0.000 0.949 68 T CB 0.049 68.916 68.868 -0.002 0.000 1.020 68 T HN 0.554 nan 8.240 nan 0.000 0.564 69 D N 0.744 121.156 120.400 0.020 0.000 2.392 69 D HA 0.543 5.183 4.640 -0.000 0.000 0.246 69 D C -0.696 175.642 176.300 0.065 0.000 1.013 69 D CA -0.587 53.426 54.000 0.023 0.000 0.993 69 D CB 2.461 43.268 40.800 0.011 0.000 1.219 69 D HN 0.009 nan 8.370 nan 0.000 0.538 70 V N 0.961 120.917 119.914 0.069 0.000 2.459 70 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 70 V C -0.039 176.095 176.094 0.067 0.000 1.029 70 V CA -0.740 61.635 62.300 0.125 0.000 0.874 70 V CB 1.896 33.831 31.823 0.187 0.000 0.985 70 V HN 0.262 nan 8.190 nan 0.000 0.438 71 V N 6.302 126.246 119.914 0.051 0.000 2.384 71 V HA 0.520 4.639 4.120 -0.000 0.000 0.287 71 V C -0.254 175.848 176.094 0.013 0.000 1.020 71 V CA -0.361 61.952 62.300 0.021 0.000 0.850 71 V CB 1.581 33.407 31.823 0.005 0.000 0.987 71 V HN 0.668 nan 8.190 nan 0.000 0.436 72 I N 3.950 124.524 120.570 0.006 0.000 2.389 72 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 72 I C 1.051 177.154 176.117 -0.024 0.000 0.999 72 I CA -0.449 60.849 61.300 -0.003 0.000 1.129 72 I CB 1.715 39.716 38.000 0.001 0.000 1.288 72 I HN 0.711 nan 8.210 nan 0.000 0.444 73 G N 3.567 112.352 108.800 -0.024 0.000 2.491 73 G HA2 0.263 4.223 3.960 -0.000 0.000 0.238 73 G HA3 0.263 4.223 3.960 -0.000 0.000 0.238 73 G C 1.006 175.880 174.900 -0.042 0.000 1.277 73 G CA 0.131 45.212 45.100 -0.032 0.000 0.851 73 G HN 0.868 nan 8.290 nan 0.000 0.573 74 A N 2.694 125.480 122.820 -0.057 0.000 1.978 74 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 74 A C 2.103 179.659 177.584 -0.046 0.000 1.170 74 A CA 1.201 53.194 52.037 -0.074 0.000 0.636 74 A CB -0.147 18.802 19.000 -0.084 0.000 0.810 74 A HN 0.534 nan 8.150 nan 0.000 0.448 75 M N 0.644 120.229 119.600 -0.026 0.000 2.494 75 M HA 0.062 4.542 4.480 -0.000 0.000 0.232 75 M C -0.047 176.253 176.300 -0.000 0.000 1.137 75 M CA 0.410 55.706 55.300 -0.008 0.000 1.012 75 M CB -0.962 31.639 32.600 0.001 0.000 1.567 75 M HN 0.165 nan 8.290 nan 0.000 0.486 76 T N 2.434 116.983 114.554 -0.008 0.000 2.888 76 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 76 T C 0.952 175.655 174.700 0.004 0.000 1.001 76 T CA 0.044 62.145 62.100 0.002 0.000 1.147 76 T CB 0.564 69.429 68.868 -0.005 0.000 0.931 76 T HN 0.458 nan 8.240 nan 0.000 0.541 77 T N 1.991 116.558 114.554 0.023 0.000 2.849 77 T HA 0.184 4.534 4.350 -0.000 0.000 0.284 77 T C 1.420 176.126 174.700 0.009 0.000 1.004 77 T CA -0.988 61.126 62.100 0.024 0.000 1.021 77 T CB 0.923 69.826 68.868 0.059 0.000 1.013 77 T HN 0.411 nan 8.240 nan 0.000 0.527 78 Q N 0.381 120.175 119.800 -0.009 0.000 2.135 78 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 78 Q C 2.009 177.978 176.000 -0.052 0.000 0.981 78 Q CA 2.219 57.999 55.803 -0.038 0.000 0.856 78 Q CB -0.801 27.906 28.738 -0.051 0.000 0.902 78 Q HN 1.011 nan 8.270 nan 0.000 0.425 79 H N 0.666 119.645 119.070 -0.151 0.000 2.319 79 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 79 H C 1.883 177.142 175.328 -0.115 0.000 1.092 79 H CA 2.101 58.022 56.048 -0.213 0.000 1.302 79 H CB 0.010 29.548 29.762 -0.372 0.000 1.373 79 H HN 0.262 nan 8.280 nan 0.000 0.497 80 A N 0.535 123.376 122.820 0.035 0.000 1.969 80 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 80 A C 2.482 180.033 177.584 -0.055 0.000 1.169 80 A CA 1.275 53.314 52.037 0.002 0.000 0.635 80 A CB -0.713 18.322 19.000 0.059 0.000 0.810 80 A HN 0.485 nan 8.150 nan 0.000 0.445 81 L N -0.676 120.513 121.223 -0.056 0.000 2.017 81 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 81 L C 2.461 179.276 176.870 -0.092 0.000 1.073 81 L CA 1.457 56.263 54.840 -0.057 0.000 0.745 81 L CB -0.597 41.428 42.059 -0.057 0.000 0.894 81 L HN 0.355 nan 8.230 nan 0.000 0.432 82 I N -0.023 120.460 120.570 -0.146 0.000 2.286 82 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 82 I C 2.431 178.444 176.117 -0.173 0.000 1.115 82 I CA 1.444 62.644 61.300 -0.167 0.000 1.392 82 I CB -0.655 37.216 38.000 -0.215 0.000 1.065 82 I HN 0.270 nan 8.210 nan 0.000 0.418 83 G N -0.610 108.054 108.800 -0.225 0.000 2.744 83 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.211 83 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.211 83 G C 0.837 175.694 174.900 -0.073 0.000 1.143 83 G CA 0.059 45.053 45.100 -0.177 0.000 0.788 83 G HN 0.297 nan 8.290 nan 0.000 0.534 84 S N 0.753 116.427 115.700 -0.044 0.000 2.422 84 S HA 0.170 4.640 4.470 -0.000 0.000 0.283 84 S C 1.069 175.686 174.600 0.028 0.000 1.163 84 S CA -0.603 57.609 58.200 0.019 0.000 1.054 84 S CB 0.433 63.666 63.200 0.055 0.000 0.967 84 S HN 0.219 nan 8.310 nan 0.000 0.499 85 D N 4.114 124.541 120.400 0.045 0.000 2.149 85 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 85 D C 1.338 177.678 176.300 0.066 0.000 0.990 85 D CA 1.130 55.153 54.000 0.039 0.000 0.839 85 D CB -0.224 40.605 40.800 0.048 0.000 0.948 85 D HN 0.725 nan 8.370 nan 0.000 0.460 86 F N 1.488 121.418 119.950 -0.034 0.000 2.102 86 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 86 F C 2.171 177.947 175.800 -0.039 0.000 1.105 86 F CA 1.153 59.135 58.000 -0.031 0.000 1.239 86 F CB -0.385 38.599 39.000 -0.026 0.000 0.991 86 F HN -0.129 nan 8.300 nan 0.000 0.474 87 L N -0.112 121.103 121.223 -0.013 0.000 2.141 87 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 87 L C 2.740 179.495 176.870 -0.192 0.000 1.094 87 L CA 1.017 55.768 54.840 -0.147 0.000 0.763 87 L CB -1.103 40.942 42.059 -0.023 0.000 0.908 87 L HN 0.283 nan 8.230 nan 0.000 0.437 88 A N -0.108 122.631 122.820 -0.134 0.000 1.972 88 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 88 A C 2.463 179.941 177.584 -0.177 0.000 1.169 88 A CA 1.643 53.595 52.037 -0.141 0.000 0.635 88 A CB -0.429 18.520 19.000 -0.085 0.000 0.810 88 A HN 0.413 nan 8.150 nan 0.000 0.446 89 A N -0.757 121.947 122.820 -0.193 0.000 1.903 89 A HA 0.025 4.345 4.320 -0.000 0.000 0.213 89 A C 2.129 179.574 177.584 -0.231 0.000 1.185 89 A CA 1.377 53.301 52.037 -0.187 0.000 0.628 89 A CB -0.133 18.769 19.000 -0.163 0.000 0.830 89 A HN 0.389 nan 8.150 nan 0.000 0.446 90 K N -1.502 118.688 120.400 -0.350 0.000 2.276 90 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 90 K C -0.285 176.218 176.600 -0.162 0.000 1.052 90 K CA 0.432 56.535 56.287 -0.307 0.000 0.984 90 K CB 0.347 32.493 32.500 -0.590 0.000 0.836 90 K HN 0.342 nan 8.250 nan 0.000 0.490 91 L N 2.275 123.372 121.223 -0.209 0.000 2.574 91 L HA 0.185 4.525 4.340 -0.000 0.000 0.258 91 L C -2.067 174.668 176.870 -0.225 0.000 1.520 91 L CA -0.992 53.757 54.840 -0.151 0.000 0.775 91 L CB 1.782 43.761 42.059 -0.134 0.000 1.028 91 L HN -0.120 nan 8.230 nan 0.000 0.516 92 P HA -0.159 nan 4.420 nan 0.000 0.225 92 P C 1.577 178.610 177.300 -0.445 0.000 1.148 92 P CA 1.054 63.838 63.100 -0.526 0.000 0.779 92 P CB 0.686 31.828 31.700 -0.930 0.000 0.780 93 I N -0.596 119.753 120.570 -0.368 0.000 2.454 93 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 93 I C 2.169 178.270 176.117 -0.027 0.000 1.156 93 I CA 0.972 62.262 61.300 -0.016 0.000 1.433 93 I CB -0.148 37.935 38.000 0.139 0.000 1.082 93 I HN -0.194 nan 8.210 nan 0.000 0.432 94 I N 0.364 120.885 120.570 -0.082 0.000 2.202 94 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 94 I C 2.697 178.762 176.117 -0.088 0.000 1.091 94 I CA 1.186 62.437 61.300 -0.082 0.000 1.368 94 I CB -0.540 37.416 38.000 -0.074 0.000 1.058 94 I HN 0.229 nan 8.210 nan 0.000 0.410 95 R N 1.327 121.775 120.500 -0.086 0.000 2.083 95 R HA -0.265 4.075 4.340 -0.000 0.000 0.237 95 R C 2.230 178.500 176.300 -0.050 0.000 1.137 95 R CA 2.189 58.243 56.100 -0.076 0.000 0.951 95 R CB -0.284 29.971 30.300 -0.076 0.000 0.851 95 R HN 0.380 nan 8.270 nan 0.000 0.434 96 E N -0.687 119.509 120.200 -0.007 0.000 2.085 96 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 96 E C 1.447 178.048 176.600 0.002 0.000 0.994 96 E CA 1.978 58.408 56.400 0.050 0.000 0.801 96 E CB 0.026 29.825 29.700 0.164 0.000 0.743 96 E HN 0.372 nan 8.360 nan 0.000 0.453 97 T N -0.217 114.281 114.554 -0.094 0.000 2.812 97 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 97 T C 2.066 176.620 174.700 -0.243 0.000 1.042 97 T CA 1.163 63.059 62.100 -0.340 0.000 1.140 97 T CB -0.205 68.327 68.868 -0.559 0.000 0.870 97 T HN 0.077 nan 8.240 nan 0.000 0.445 98 S N 1.486 117.090 115.700 -0.161 0.000 2.370 98 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 98 S C 1.906 176.450 174.600 -0.093 0.000 1.033 98 S CA 0.839 58.966 58.200 -0.122 0.000 1.011 98 S CB -0.471 62.667 63.200 -0.104 0.000 0.852 98 S HN 0.357 nan 8.310 nan 0.000 0.457 99 L N 0.777 121.956 121.223 -0.074 0.000 2.549 99 L HA 0.045 4.385 4.340 -0.000 0.000 0.229 99 L C 1.322 178.174 176.870 -0.030 0.000 1.158 99 L CA 0.624 55.434 54.840 -0.050 0.000 0.842 99 L CB -0.276 41.763 42.059 -0.033 0.000 0.952 99 L HN 0.286 nan 8.230 nan 0.000 0.452 100 L N -0.729 120.476 121.223 -0.031 0.000 2.640 100 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 100 L C 0.425 177.282 176.870 -0.022 0.000 1.123 100 L CA -0.116 54.726 54.840 0.003 0.000 0.900 100 L CB 0.396 42.502 42.059 0.080 0.000 1.146 100 L HN 0.096 nan 8.230 nan 0.000 0.484 101 I N 0.389 120.925 120.570 -0.056 0.000 2.331 101 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 101 I C 1.091 177.171 176.117 -0.063 0.000 0.998 101 I CA -0.212 61.052 61.300 -0.061 0.000 1.267 101 I CB 1.223 39.185 38.000 -0.063 0.000 1.386 101 I HN 0.217 nan 8.210 nan 0.000 0.476 102 A N 5.824 128.590 122.820 -0.089 0.000 5.479 102 A HA -0.293 4.027 4.320 -0.000 0.000 0.301 102 A C -0.195 177.363 177.584 -0.044 0.000 1.961 102 A CA 1.549 53.541 52.037 -0.076 0.000 0.716 102 A CB -1.203 17.773 19.000 -0.041 0.000 1.266 102 A HN 0.974 nan 8.150 nan 0.000 0.372 103 D N -2.894 117.494 120.400 -0.022 0.000 2.643 103 D HA 0.622 5.262 4.640 -0.000 0.000 0.283 103 D C -2.342 173.957 176.300 -0.001 0.000 1.242 103 D CA -0.589 53.408 54.000 -0.005 0.000 0.863 103 D CB 0.290 41.096 40.800 0.011 0.000 1.382 103 D HN 0.136 nan 8.370 nan 0.000 0.444 104 P HA -0.140 nan 4.420 nan 0.000 0.215 104 P C 1.157 178.502 177.300 0.074 0.000 1.157 104 P CA 1.762 64.870 63.100 0.012 0.000 0.868 104 P CB 0.168 31.904 31.700 0.061 0.000 0.788 105 Q N -1.049 118.825 119.800 0.124 0.000 2.084 105 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 105 Q C 2.011 178.037 176.000 0.044 0.000 0.978 105 Q CA 1.389 57.285 55.803 0.154 0.000 0.844 105 Q CB -0.989 27.823 28.738 0.124 0.000 0.898 105 Q HN 0.180 nan 8.270 nan 0.000 0.426 106 I N 0.196 120.767 120.570 0.002 0.000 2.315 106 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 106 I C 1.909 177.933 176.117 -0.155 0.000 1.117 106 I CA 1.365 62.590 61.300 -0.125 0.000 1.404 106 I CB -0.332 37.685 38.000 0.028 0.000 1.071 106 I HN 0.091 nan 8.210 nan 0.000 0.419 107 R N -1.266 119.189 120.500 -0.075 0.000 2.189 107 R HA -0.148 4.192 4.340 -0.000 0.000 0.223 107 R C 2.105 178.362 176.300 -0.071 0.000 1.092 107 R CA 0.922 56.973 56.100 -0.082 0.000 0.989 107 R CB -0.343 29.901 30.300 -0.094 0.000 0.876 107 R HN 0.309 nan 8.270 nan 0.000 0.457 108 Y N -0.310 119.944 120.300 -0.077 0.000 2.352 108 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 108 Y C 2.212 178.036 175.900 -0.127 0.000 1.136 108 Y CA 1.159 59.185 58.100 -0.123 0.000 1.227 108 Y CB 0.188 38.543 38.460 -0.176 0.000 0.991 108 Y HN -0.026 nan 8.280 nan 0.000 0.545 109 M N -1.713 117.848 119.600 -0.066 0.000 2.800 109 M HA 0.257 4.737 4.480 -0.000 0.000 0.257 109 M C 1.302 177.536 176.300 -0.111 0.000 1.309 109 M CA 0.466 55.684 55.300 -0.137 0.000 1.202 109 M CB -1.072 31.300 32.600 -0.380 0.000 1.273 109 M HN 0.017 nan 8.290 nan 0.000 0.528 110 G N 1.994 110.696 108.800 -0.164 0.000 2.432 110 G HA2 0.303 4.263 3.960 -0.000 0.000 0.239 110 G HA3 0.303 4.263 3.960 -0.000 0.000 0.239 110 G C 0.073 174.966 174.900 -0.011 0.000 1.291 110 G CA -0.014 45.058 45.100 -0.045 0.000 0.863 110 G HN 0.409 nan 8.290 nan 0.000 0.560 111 T N 0.289 114.850 114.554 0.011 0.000 2.940 111 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 111 T C 1.526 176.219 174.700 -0.011 0.000 1.033 111 T CA -0.864 61.236 62.100 0.000 0.000 1.033 111 T CB 1.696 70.566 68.868 0.004 0.000 1.079 111 T HN 0.335 nan 8.240 nan 0.000 0.496 112 I N 1.188 121.741 120.570 -0.029 0.000 2.286 112 I HA 0.018 4.188 4.170 -0.000 0.000 0.248 112 I C 2.336 178.403 176.117 -0.082 0.000 1.115 112 I CA 1.822 63.093 61.300 -0.048 0.000 1.392 112 I CB -0.673 37.296 38.000 -0.052 0.000 1.065 112 I HN 0.943 nan 8.210 nan 0.000 0.418 113 G N -0.183 108.563 108.800 -0.092 0.000 2.402 113 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 113 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 113 G C 1.588 176.436 174.900 -0.086 0.000 1.162 113 G CA 0.640 45.656 45.100 -0.139 0.000 0.777 113 G HN 0.523 nan 8.290 nan 0.000 0.539 114 G N 0.468 109.255 108.800 -0.022 0.000 2.408 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 114 G C 1.676 176.607 174.900 0.052 0.000 1.150 114 G CA 0.971 46.087 45.100 0.027 0.000 0.776 114 G HN 0.440 nan 8.290 nan 0.000 0.542 115 N N 1.170 119.891 118.700 0.035 0.000 2.120 115 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 115 N C 2.454 178.008 175.510 0.074 0.000 1.024 115 N CA 1.322 54.408 53.050 0.060 0.000 0.852 115 N CB -0.115 38.392 38.487 0.034 0.000 1.003 115 N HN 0.254 nan 8.380 nan 0.000 0.424 116 A N 0.309 123.135 122.820 0.009 0.000 1.970 116 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 116 A C 2.203 179.866 177.584 0.131 0.000 1.170 116 A CA 1.382 53.436 52.037 0.027 0.000 0.645 116 A CB -0.406 18.389 19.000 -0.342 0.000 0.816 116 A HN 0.402 nan 8.150 nan 0.000 0.447 117 A N -0.180 122.671 122.820 0.053 0.000 2.030 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 117 A C 1.887 179.615 177.584 0.240 0.000 1.164 117 A CA 1.085 53.216 52.037 0.157 0.000 0.697 117 A CB -0.701 18.336 19.000 0.062 0.000 0.827 117 A HN 0.672 nan 8.150 nan 0.000 0.457 118 N N -0.308 118.513 118.700 0.201 0.000 2.094 118 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 118 N C 1.318 176.971 175.510 0.238 0.000 1.023 118 N CA 1.649 54.827 53.050 0.213 0.000 0.857 118 N CB -0.175 38.425 38.487 0.188 0.000 1.013 118 N HN 0.591 nan 8.380 nan 0.000 0.426 119 G N 0.523 109.440 108.800 0.194 0.000 2.175 119 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 119 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 119 G C -0.256 174.387 174.900 -0.428 0.000 0.982 119 G CA 0.302 45.444 45.100 0.069 0.000 0.641 119 G HN 0.588 nan 8.290 nan 0.000 0.527 120 D N 1.189 121.303 120.400 -0.477 0.000 2.343 120 D HA 0.382 5.022 4.640 -0.000 0.000 0.255 120 D C -0.220 175.892 176.300 -0.313 0.000 1.187 120 D CA -1.790 51.833 54.000 -0.630 0.000 0.875 120 D CB 1.379 42.022 40.800 -0.262 0.000 1.136 120 D HN 0.159 nan 8.370 nan 0.000 0.469 121 P HA -0.012 nan 4.420 nan 0.000 0.234 121 P C 1.201 178.437 177.300 -0.106 0.000 1.167 121 P CA 0.448 63.451 63.100 -0.161 0.000 0.763 121 P CB 0.174 31.805 31.700 -0.116 0.000 0.835 122 G N -0.247 108.456 108.800 -0.162 0.000 2.443 122 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 122 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 122 G C 0.710 175.703 174.900 0.154 0.000 1.131 122 G CA -0.028 45.019 45.100 -0.089 0.000 0.775 122 G HN 0.341 nan 8.290 nan 0.000 0.547 123 N N 0.637 119.382 118.700 0.076 0.000 2.479 123 N HA 0.127 4.867 4.740 -0.000 0.000 0.257 123 N C 0.383 175.960 175.510 0.112 0.000 1.232 123 N CA -0.107 53.037 53.050 0.156 0.000 0.920 123 N CB 0.967 39.512 38.487 0.096 0.000 1.105 123 N HN -0.014 nan 8.380 nan 0.000 0.444 124 D N 1.282 121.744 120.400 0.104 0.000 2.240 124 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 124 D C 1.587 177.884 176.300 -0.006 0.000 0.963 124 D CA 0.936 54.976 54.000 0.067 0.000 0.863 124 D CB 0.157 40.924 40.800 -0.055 0.000 0.973 124 D HN 0.538 nan 8.370 nan 0.000 0.501 125 M N 0.588 120.178 119.600 -0.018 0.000 2.117 125 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 125 M C -0.744 175.583 176.300 0.046 0.000 1.065 125 M CA 1.263 56.557 55.300 -0.010 0.000 1.114 125 M CB -1.966 30.633 32.600 -0.001 0.000 1.361 125 M HN -0.088 nan 8.290 nan 0.000 0.408 126 P HA -0.150 nan 4.420 nan 0.000 0.215 126 P C 1.299 178.580 177.300 -0.031 0.000 1.163 126 P CA 2.277 65.350 63.100 -0.046 0.000 0.894 126 P CB -0.178 31.239 31.700 -0.470 0.000 0.791 127 A N -1.341 121.472 122.820 -0.013 0.000 2.014 127 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 127 A C 2.098 179.760 177.584 0.131 0.000 1.163 127 A CA 1.046 53.120 52.037 0.061 0.000 0.652 127 A CB -1.562 17.493 19.000 0.091 0.000 0.808 127 A HN 0.141 nan 8.150 nan 0.000 0.449 128 L N -0.791 120.522 121.223 0.151 0.000 2.017 128 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 128 L C 2.267 179.186 176.870 0.080 0.000 1.073 128 L CA 2.031 56.954 54.840 0.138 0.000 0.745 128 L CB -0.468 41.623 42.059 0.053 0.000 0.894 128 L HN 0.287 nan 8.230 nan 0.000 0.432 129 M N -0.986 118.660 119.600 0.077 0.000 2.159 129 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 129 M C 2.241 178.524 176.300 -0.028 0.000 1.063 129 M CA 1.553 56.892 55.300 0.064 0.000 1.110 129 M CB -1.230 31.491 32.600 0.201 0.000 1.374 129 M HN 0.448 nan 8.290 nan 0.000 0.411 130 Q N -1.057 118.735 119.800 -0.013 0.000 2.079 130 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 130 Q C 2.470 178.362 176.000 -0.180 0.000 0.974 130 Q CA 1.703 57.435 55.803 -0.118 0.000 0.840 130 Q CB -0.483 28.264 28.738 0.014 0.000 0.898 130 Q HN 0.658 nan 8.270 nan 0.000 0.430 131 C N 0.782 120.103 119.300 0.035 0.000 2.413 131 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 131 C C 2.361 177.356 174.990 0.008 0.000 1.248 131 C CA 0.693 59.779 59.018 0.114 0.000 1.742 131 C CB -0.923 26.916 27.740 0.166 0.000 2.017 131 C HN 0.468 nan 8.230 nan 0.000 0.481 132 L N 0.834 122.040 121.223 -0.028 0.000 2.478 132 L HA 0.195 4.535 4.340 -0.000 0.000 0.223 132 L C 1.906 178.701 176.870 -0.125 0.000 1.140 132 L CA 0.994 55.799 54.840 -0.058 0.000 0.842 132 L CB -0.742 41.293 42.059 -0.040 0.000 0.953 132 L HN 0.641 nan 8.230 nan 0.000 0.452 133 G N 0.630 109.301 108.800 -0.214 0.000 2.246 133 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.273 133 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.273 133 G C 0.375 175.153 174.900 -0.204 0.000 1.055 133 G CA 0.109 45.039 45.100 -0.283 0.000 0.851 133 G HN 0.510 nan 8.290 nan 0.000 0.500 134 A N -0.648 122.072 122.820 -0.166 0.000 2.386 134 A HA 0.868 5.188 4.320 -0.000 0.000 0.246 134 A C 0.835 178.304 177.584 -0.192 0.000 1.089 134 A CA 0.891 52.861 52.037 -0.113 0.000 0.790 134 A CB 0.765 19.758 19.000 -0.011 0.000 1.042 134 A HN 2.201 nan 8.150 nan 0.000 0.497 135 A N 0.356 123.113 122.820 -0.105 0.000 2.350 135 A HA 0.668 4.988 4.320 -0.000 0.000 0.324 135 A C -1.349 176.277 177.584 0.069 0.000 1.118 135 A CA -0.476 51.488 52.037 -0.120 0.000 0.783 135 A CB 0.607 19.563 19.000 -0.072 0.000 1.236 135 A HN 0.644 nan 8.150 nan 0.000 0.457 136 Y N 0.963 121.175 120.300 -0.146 0.000 2.326 136 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 136 Y C 0.517 176.346 175.900 -0.118 0.000 1.023 136 Y CA -1.169 56.818 58.100 -0.188 0.000 1.143 136 Y CB 0.916 39.142 38.460 -0.390 0.000 1.183 136 Y HN 0.650 nan 8.280 nan 0.000 0.485 137 E N 4.152 124.385 120.200 0.055 0.000 2.130 137 E HA 0.364 4.714 4.350 -0.000 0.000 0.284 137 E C -0.992 175.609 176.600 0.002 0.000 1.018 137 E CA -0.531 55.880 56.400 0.018 0.000 0.817 137 E CB 1.009 30.709 29.700 -0.000 0.000 1.078 137 E HN 0.295 nan 8.360 nan 0.000 0.396 138 L N 2.499 123.733 121.223 0.019 0.000 2.334 138 L HA 0.472 4.812 4.340 -0.000 0.000 0.276 138 L C 0.196 177.070 176.870 0.007 0.000 1.014 138 L CA -0.479 54.372 54.840 0.018 0.000 0.815 138 L CB 1.588 43.679 42.059 0.053 0.000 1.268 138 L HN 0.467 nan 8.230 nan 0.000 0.428 139 T N 1.535 116.088 114.554 -0.001 0.000 2.824 139 T HA 0.784 5.134 4.350 -0.000 0.000 0.282 139 T C 0.186 174.882 174.700 -0.006 0.000 0.993 139 T CA -0.483 61.613 62.100 -0.005 0.000 0.967 139 T CB 2.149 71.010 68.868 -0.011 0.000 0.960 139 T HN 0.870 nan 8.240 nan 0.000 0.441 140 G N 2.210 111.006 108.800 -0.007 0.000 3.022 140 G HA2 0.630 4.590 3.960 -0.000 0.000 0.284 140 G HA3 0.630 4.590 3.960 -0.000 0.000 0.284 140 G C -2.105 172.786 174.900 -0.014 0.000 1.375 140 G CA -1.296 43.798 45.100 -0.010 0.000 0.902 140 G HN 0.364 nan 8.290 nan 0.000 0.538 141 P HA 0.019 nan 4.420 nan 0.000 0.230 141 P C 0.632 177.923 177.300 -0.014 0.000 1.158 141 P CA 1.003 64.092 63.100 -0.017 0.000 0.769 141 P CB 0.529 32.218 31.700 -0.020 0.000 0.807 142 E N -0.461 119.731 120.200 -0.012 0.000 2.481 142 E HA 0.307 4.657 4.350 -0.000 0.000 0.198 142 E C 0.923 177.517 176.600 -0.009 0.000 1.027 142 E CA 0.117 56.511 56.400 -0.010 0.000 0.900 142 E CB 0.352 30.046 29.700 -0.010 0.000 0.993 142 E HN 0.199 nan 8.360 nan 0.000 0.482 143 G N 1.241 110.035 108.800 -0.009 0.000 2.466 143 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.316 143 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.316 143 G C -0.790 174.106 174.900 -0.007 0.000 1.270 143 G CA -0.584 44.511 45.100 -0.008 0.000 0.982 143 G HN 0.272 nan 8.290 nan 0.000 0.506 144 A N -0.081 122.736 122.820 -0.006 0.000 2.304 144 A HA 0.966 5.286 4.320 -0.000 0.000 0.301 144 A C 0.599 178.182 177.584 -0.001 0.000 1.132 144 A CA 0.874 52.908 52.037 -0.004 0.000 0.819 144 A CB 0.736 19.733 19.000 -0.006 0.000 1.094 144 A HN 1.844 nan 8.150 nan 0.000 0.492 145 R N 0.438 120.941 120.500 0.004 0.000 2.766 145 R HA 0.780 5.120 4.340 -0.000 0.000 0.270 145 R C -1.886 174.422 176.300 0.013 0.000 1.035 145 R CA -0.848 55.255 56.100 0.005 0.000 0.911 145 R CB 1.088 31.391 30.300 0.005 0.000 1.243 145 R HN 0.456 nan 8.270 nan 0.000 0.460 146 I N 1.551 122.125 120.570 0.008 0.000 2.466 146 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 146 I C -0.913 175.205 176.117 0.002 0.000 1.026 146 I CA -1.328 59.977 61.300 0.008 0.000 1.078 146 I CB 2.349 40.344 38.000 -0.009 0.000 1.249 146 I HN 0.287 nan 8.210 nan 0.000 0.429 147 V N 5.033 124.956 119.914 0.015 0.000 2.487 147 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 147 V C 0.490 176.507 176.094 -0.128 0.000 1.028 147 V CA -0.775 61.521 62.300 -0.006 0.000 0.860 147 V CB 1.721 33.615 31.823 0.118 0.000 0.991 147 V HN 0.868 nan 8.190 nan 0.000 0.427 148 A N 3.603 126.329 122.820 -0.157 0.000 2.531 148 A HA 0.503 4.823 4.320 -0.000 0.000 0.236 148 A C 1.659 178.997 177.584 -0.410 0.000 1.062 148 A CA 0.573 52.454 52.037 -0.260 0.000 0.760 148 A CB 0.274 19.152 19.000 -0.204 0.000 0.995 148 A HN 1.507 nan 8.150 nan 0.000 0.501 149 A N 2.302 124.732 122.820 -0.650 0.000 1.948 149 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 149 A C 2.116 179.599 177.584 -0.169 0.000 1.177 149 A CA 1.843 53.473 52.037 -0.680 0.000 0.636 149 A CB -0.428 18.225 19.000 -0.578 0.000 0.815 149 A HN 0.893 nan 8.150 nan 0.000 0.449 150 R N -0.486 119.895 120.500 -0.197 0.000 2.241 150 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 150 R C 0.418 176.727 176.300 0.016 0.000 1.101 150 R CA 1.298 57.344 56.100 -0.089 0.000 0.995 150 R CB -0.091 30.051 30.300 -0.263 0.000 0.870 150 R HN 0.505 nan 8.270 nan 0.000 0.463 151 D N -1.570 118.810 120.400 -0.033 0.000 2.433 151 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 151 D C 0.711 176.986 176.300 -0.041 0.000 1.114 151 D CA 0.182 54.170 54.000 -0.020 0.000 0.837 151 D CB 0.247 41.019 40.800 -0.047 0.000 0.984 151 D HN 0.192 nan 8.370 nan 0.000 0.505 152 Y N 0.347 120.504 120.300 -0.238 0.000 2.475 152 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 152 Y C -0.232 175.359 175.900 -0.515 0.000 1.121 152 Y CA 0.658 58.497 58.100 -0.435 0.000 1.257 152 Y CB 0.162 38.238 38.460 -0.640 0.000 1.026 152 Y HN -0.192 nan 8.280 nan 0.000 0.555 153 Y N 0.333 120.640 120.300 0.011 0.000 2.328 153 Y HA 0.311 4.861 4.550 -0.000 0.000 0.337 153 Y C 0.732 176.610 175.900 -0.036 0.000 0.966 153 Y CA -0.713 57.378 58.100 -0.015 0.000 1.136 153 Y CB 1.757 40.266 38.460 0.081 0.000 1.170 153 Y HN -0.093 nan 8.280 nan 0.000 0.470 154 Q N 1.736 121.563 119.800 0.045 0.000 2.402 154 Q HA 0.392 4.732 4.340 -0.000 0.000 0.231 154 Q C 0.706 176.850 176.000 0.239 0.000 0.888 154 Q CA 0.479 56.334 55.803 0.085 0.000 0.938 154 Q CB 1.498 30.184 28.738 -0.086 0.000 1.086 154 Q HN 0.893 nan 8.270 nan 0.000 0.543 155 G N -0.855 108.125 108.800 0.299 0.000 2.548 155 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 155 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 155 G C -1.595 173.421 174.900 0.193 0.000 1.349 155 G CA -0.453 44.797 45.100 0.249 0.000 0.792 155 G HN 0.073 nan 8.290 nan 0.000 0.481 156 A N -0.638 122.246 122.820 0.106 0.000 2.484 156 A HA 0.512 4.832 4.320 -0.000 0.000 0.268 156 A C 0.164 177.825 177.584 0.129 0.000 1.114 156 A CA 0.455 52.496 52.037 0.006 0.000 0.780 156 A CB -1.020 18.016 19.000 0.060 0.000 1.061 156 A HN 1.678 nan 8.150 nan 0.000 0.505 157 Y N -0.917 119.473 120.300 0.150 0.000 4.272 157 Y HA -0.212 4.338 4.550 -0.000 0.000 0.232 157 Y C -0.230 175.808 175.900 0.230 0.000 1.149 157 Y CA 1.308 59.498 58.100 0.149 0.000 1.961 157 Y CB -2.469 36.044 38.460 0.089 0.000 1.611 157 Y HN 0.743 nan 8.280 nan 0.000 0.682 158 F N 1.577 121.571 119.950 0.072 0.000 2.610 158 F HA 0.607 5.134 4.527 -0.000 0.000 0.355 158 F C 0.238 176.006 175.800 -0.053 0.000 1.140 158 F CA -0.604 57.409 58.000 0.022 0.000 1.037 158 F CB 0.634 39.650 39.000 0.027 0.000 1.287 158 F HN 0.057 nan 8.300 nan 0.000 0.457 159 T N 0.881 115.246 114.554 -0.315 0.000 2.807 159 T HA 0.716 5.066 4.350 -0.000 0.000 0.277 159 T C 0.764 174.990 174.700 -0.790 0.000 1.006 159 T CA -0.214 61.505 62.100 -0.634 0.000 1.006 159 T CB 1.512 69.933 68.868 -0.746 0.000 1.274 159 T HN 0.454 nan 8.240 nan 0.000 0.569 160 A N -0.270 121.935 122.820 -1.025 0.000 2.251 160 A HA 0.380 4.700 4.320 -0.000 0.000 0.209 160 A C 0.911 178.241 177.584 -0.423 0.000 1.187 160 A CA -0.322 51.324 52.037 -0.652 0.000 0.823 160 A CB -0.939 17.753 19.000 -0.512 0.000 0.846 160 A HN 0.792 nan 8.150 nan 0.000 0.486 161 I N 0.471 120.791 120.570 -0.417 0.000 2.754 161 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 161 I C 0.039 176.097 176.117 -0.098 0.000 1.166 161 I CA 0.052 61.280 61.300 -0.120 0.000 1.417 161 I CB 0.715 38.714 38.000 -0.002 0.000 1.382 161 I HN 0.338 nan 8.210 nan 0.000 0.588 162 E N 6.906 127.080 120.200 -0.043 0.000 2.249 162 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 162 E C -2.411 174.182 176.600 -0.012 0.000 0.950 162 E CA -1.948 54.432 56.400 -0.033 0.000 0.827 162 E CB 1.015 30.696 29.700 -0.031 0.000 1.220 162 E HN 0.396 nan 8.360 nan 0.000 0.411 163 P HA -0.044 nan 4.420 nan 0.000 0.260 163 P C 0.450 177.744 177.300 -0.009 0.000 1.172 163 P CA 1.228 64.326 63.100 -0.004 0.000 0.760 163 P CB 0.278 31.976 31.700 -0.002 0.000 0.773 164 G N 1.858 110.651 108.800 -0.012 0.000 2.217 164 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 164 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 164 G C 0.124 175.015 174.900 -0.015 0.000 0.990 164 G CA -0.297 44.791 45.100 -0.020 0.000 0.627 164 G HN 0.549 nan 8.290 nan 0.000 0.522 165 E N -0.312 119.885 120.200 -0.005 0.000 2.349 165 E HA 0.596 4.946 4.350 -0.000 0.000 0.265 165 E C -0.660 175.943 176.600 0.004 0.000 1.064 165 E CA -0.600 55.801 56.400 0.002 0.000 0.886 165 E CB 1.549 31.258 29.700 0.015 0.000 1.036 165 E HN 0.138 nan 8.360 nan 0.000 0.413 166 L N 2.750 123.973 121.223 0.000 0.000 2.365 166 L HA 0.350 4.689 4.340 -0.000 0.000 0.273 166 L C -1.132 175.732 176.870 -0.010 0.000 1.000 166 L CA -0.538 54.298 54.840 -0.006 0.000 0.819 166 L CB 1.727 43.776 42.059 -0.016 0.000 1.284 166 L HN 0.484 nan 8.230 nan 0.000 0.418 167 L N 3.607 124.813 121.223 -0.027 0.000 2.361 167 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 167 L C 0.871 177.693 176.870 -0.081 0.000 1.113 167 L CA 0.335 55.128 54.840 -0.079 0.000 0.849 167 L CB 0.983 42.937 42.059 -0.175 0.000 1.155 167 L HN 0.976 nan 8.230 nan 0.000 0.452 168 T N 1.107 115.621 114.554 -0.067 0.000 3.023 168 T HA 0.518 4.868 4.350 -0.000 0.000 0.249 168 T C 0.420 175.084 174.700 -0.060 0.000 1.050 168 T CA 0.318 62.387 62.100 -0.052 0.000 1.088 168 T CB 0.424 69.273 68.868 -0.033 0.000 0.946 168 T HN 0.631 nan 8.240 nan 0.000 0.480 169 A N 0.311 123.088 122.820 -0.071 0.000 2.601 169 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 169 A C -1.875 175.669 177.584 -0.067 0.000 1.075 169 A CA -1.011 50.988 52.037 -0.063 0.000 0.671 169 A CB 0.835 19.815 19.000 -0.033 0.000 1.277 169 A HN 0.349 nan 8.150 nan 0.000 0.417 170 I N 1.028 121.569 120.570 -0.047 0.000 2.406 170 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 170 I C 0.241 176.378 176.117 0.033 0.000 0.999 170 I CA -0.422 60.886 61.300 0.015 0.000 1.124 170 I CB 1.815 39.809 38.000 -0.009 0.000 1.289 170 I HN 0.705 nan 8.210 nan 0.000 0.441 171 R N 7.539 128.069 120.500 0.050 0.000 2.295 171 R HA 0.670 5.010 4.340 -0.000 0.000 0.324 171 R C -1.408 174.898 176.300 0.010 0.000 0.968 171 R CA -0.423 55.690 56.100 0.021 0.000 0.837 171 R CB 0.879 31.184 30.300 0.009 0.000 1.133 171 R HN 0.623 nan 8.270 nan 0.000 0.450 172 I N 6.740 127.313 120.570 0.005 0.000 2.418 172 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 172 I C -2.219 173.881 176.117 -0.028 0.000 1.008 172 I CA -2.848 58.442 61.300 -0.016 0.000 1.104 172 I CB 2.231 40.225 38.000 -0.011 0.000 1.264 172 I HN 0.437 nan 8.210 nan 0.000 0.438 173 P HA 0.038 nan 4.420 nan 0.000 0.268 173 P C -0.367 176.890 177.300 -0.071 0.000 1.204 173 P CA -0.133 62.935 63.100 -0.053 0.000 0.768 173 P CB 0.584 32.245 31.700 -0.065 0.000 0.842 174 V N 6.697 126.573 119.914 -0.063 0.000 2.470 174 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 174 V C -1.637 174.381 176.094 -0.127 0.000 1.040 174 V CA -1.116 61.128 62.300 -0.093 0.000 1.008 174 V CB 0.149 31.934 31.823 -0.064 0.000 0.990 174 V HN 0.590 nan 8.190 nan 0.000 0.477 175 P HA 0.305 nan 4.420 nan 0.000 0.274 175 P C -2.625 174.578 177.300 -0.162 0.000 1.256 175 P CA -1.506 61.410 63.100 -0.305 0.000 0.795 175 P CB -0.276 30.961 31.700 -0.771 0.000 1.038 176 P HA 0.033 nan 4.420 nan 0.000 0.266 176 P C -0.312 177.086 177.300 0.164 0.000 1.195 176 P CA 0.354 63.479 63.100 0.041 0.000 0.768 176 P CB -0.141 31.588 31.700 0.049 0.000 0.838 177 T N 2.475 117.093 114.554 0.105 0.000 2.905 177 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 177 T C 1.438 176.197 174.700 0.099 0.000 1.024 177 T CA 1.646 63.804 62.100 0.098 0.000 1.151 177 T CB -0.442 68.452 68.868 0.043 0.000 0.987 177 T HN 0.839 nan 8.240 nan 0.000 0.535 178 G N 2.490 111.327 108.800 0.062 0.000 2.159 178 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 178 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 178 G C 0.192 175.122 174.900 0.050 0.000 0.977 178 G CA 0.317 45.434 45.100 0.028 0.000 0.652 178 G HN 1.195 nan 8.290 nan 0.000 0.531 179 H N 0.476 119.589 119.070 0.070 0.000 2.852 179 H HA 0.516 5.072 4.556 -0.000 0.000 0.362 179 H C 0.849 176.279 175.328 0.169 0.000 1.122 179 H CA 0.143 56.248 56.048 0.094 0.000 1.419 179 H CB 0.549 30.362 29.762 0.085 0.000 1.401 179 H HN 0.493 nan 8.280 nan 0.000 0.609 180 G N 1.158 110.061 108.800 0.171 0.000 2.451 180 G HA2 0.458 4.418 3.960 -0.000 0.000 0.303 180 G HA3 0.458 4.418 3.960 -0.000 0.000 0.303 180 G C -1.467 173.579 174.900 0.242 0.000 1.166 180 G CA -0.551 44.583 45.100 0.056 0.000 0.884 180 G HN 0.833 nan 8.290 nan 0.000 0.514 181 Y N -2.455 117.876 120.300 0.051 0.000 2.604 181 Y HA 0.761 5.311 4.550 -0.000 0.000 0.331 181 Y C -0.502 175.435 175.900 0.061 0.000 1.158 181 Y CA -1.423 56.738 58.100 0.103 0.000 1.056 181 Y CB 1.024 39.566 38.460 0.137 0.000 1.330 181 Y HN 1.206 nan 8.280 nan 0.000 0.457 182 A N 1.584 124.502 122.820 0.164 0.000 2.594 182 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 182 A C -2.810 174.895 177.584 0.202 0.000 1.056 182 A CA -0.729 51.371 52.037 0.105 0.000 0.693 182 A CB 1.198 20.184 19.000 -0.023 0.000 1.278 182 A HN 1.075 nan 8.150 nan 0.000 0.408 183 Y N 0.771 121.117 120.300 0.077 0.000 2.326 183 Y HA 0.636 5.186 4.550 -0.000 0.000 0.329 183 Y C -0.261 175.657 175.900 0.031 0.000 0.973 183 Y CA -0.288 57.846 58.100 0.056 0.000 1.162 183 Y CB 1.722 40.219 38.460 0.063 0.000 1.147 183 Y HN 0.777 nan 8.280 nan 0.000 0.456 184 E N 5.559 125.591 120.200 -0.281 0.000 2.155 184 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 184 E C -1.544 174.914 176.600 -0.237 0.000 0.886 184 E CA -0.671 55.633 56.400 -0.160 0.000 0.752 184 E CB 0.878 30.504 29.700 -0.123 0.000 1.133 184 E HN 0.547 nan 8.360 nan 0.000 0.414 185 K N 4.617 124.971 120.400 -0.077 0.000 2.292 185 K HA 0.445 4.765 4.320 -0.000 0.000 0.257 185 K C -1.523 175.076 176.600 -0.003 0.000 0.940 185 K CA -1.036 55.235 56.287 -0.027 0.000 0.811 185 K CB 0.950 33.535 32.500 0.141 0.000 1.120 185 K HN 0.454 nan 8.250 nan 0.000 0.428 186 L N 5.381 126.596 121.223 -0.013 0.000 2.287 186 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 186 L C -1.233 175.658 176.870 0.036 0.000 1.022 186 L CA 0.197 55.041 54.840 0.006 0.000 0.814 186 L CB 0.690 42.735 42.059 -0.023 0.000 1.217 186 L HN 0.726 nan 8.230 nan 0.000 0.420 187 K N 3.092 123.521 120.400 0.049 0.000 2.533 187 K HA 0.552 4.872 4.320 -0.000 0.000 0.272 187 K C -0.150 176.485 176.600 0.058 0.000 0.985 187 K CA -0.905 55.417 56.287 0.058 0.000 0.876 187 K CB 1.604 34.132 32.500 0.048 0.000 1.452 187 K HN 0.420 nan 8.250 nan 0.000 0.439 188 R N 0.266 120.802 120.500 0.060 0.000 2.153 188 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 188 R C -0.039 176.283 176.300 0.037 0.000 1.072 188 R CA 1.282 57.414 56.100 0.055 0.000 0.990 188 R CB -0.084 30.252 30.300 0.059 0.000 0.889 188 R HN 0.737 nan 8.270 nan 0.000 0.452 189 K N -1.130 119.286 120.400 0.027 0.000 2.711 189 K HA 0.183 4.503 4.320 -0.000 0.000 0.294 189 K C -0.978 175.624 176.600 0.003 0.000 1.037 189 K CA -0.990 55.307 56.287 0.016 0.000 0.858 189 K CB 0.655 33.165 32.500 0.015 0.000 1.521 189 K HN -0.308 nan 8.250 nan 0.000 0.386 190 I N 1.586 122.156 120.570 0.000 0.000 2.989 190 I HA -0.088 4.082 4.170 -0.000 0.000 0.311 190 I C 1.613 177.709 176.117 -0.034 0.000 1.221 190 I CA 2.485 63.777 61.300 -0.012 0.000 1.449 190 I CB -0.651 37.346 38.000 -0.004 0.000 1.325 190 I HN 1.067 nan 8.210 nan 0.000 0.557 191 G N 4.719 113.480 108.800 -0.065 0.000 2.225 191 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 191 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 191 G C 0.242 175.005 174.900 -0.228 0.000 0.988 191 G CA 0.337 45.363 45.100 -0.124 0.000 0.625 191 G HN 0.632 nan 8.290 nan 0.000 0.527 192 D N 0.230 120.543 120.400 -0.146 0.000 2.341 192 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 192 D C 0.618 176.811 176.300 -0.179 0.000 1.106 192 D CA -0.436 53.483 54.000 -0.136 0.000 0.905 192 D CB 0.166 40.965 40.800 -0.002 0.000 1.202 192 D HN 0.239 nan 8.370 nan 0.000 0.426 193 Y N 0.908 121.245 120.300 0.061 0.000 2.379 193 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 193 Y C 1.072 177.007 175.900 0.059 0.000 1.238 193 Y CA -0.673 57.464 58.100 0.062 0.000 1.405 193 Y CB 0.401 38.897 38.460 0.059 0.000 1.310 193 Y HN 0.361 nan 8.280 nan 0.000 0.569 194 A N 1.876 124.825 122.820 0.215 0.000 2.511 194 A HA 0.102 4.422 4.320 -0.000 0.000 0.242 194 A C 1.258 178.903 177.584 0.101 0.000 1.069 194 A CA 0.060 52.173 52.037 0.127 0.000 0.763 194 A CB -0.142 18.922 19.000 0.107 0.000 1.001 194 A HN 0.952 nan 8.150 nan 0.000 0.498 195 T N 1.370 115.968 114.554 0.072 0.000 2.684 195 T HA 0.169 4.519 4.350 -0.000 0.000 0.267 195 T C 0.839 175.526 174.700 -0.022 0.000 1.036 195 T CA 2.010 64.135 62.100 0.042 0.000 1.148 195 T CB -0.213 68.686 68.868 0.051 0.000 0.863 195 T HN 1.514 nan 8.240 nan 0.000 0.436 196 A N -0.592 122.203 122.820 -0.042 0.000 2.594 196 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 196 A C -1.478 176.060 177.584 -0.078 0.000 1.061 196 A CA -0.325 51.669 52.037 -0.071 0.000 0.689 196 A CB 1.076 19.999 19.000 -0.128 0.000 1.280 196 A HN 0.523 nan 8.150 nan 0.000 0.406 197 A N 0.083 122.840 122.820 -0.104 0.000 2.539 197 A HA 1.019 5.339 4.320 -0.000 0.000 0.296 197 A C -0.457 176.950 177.584 -0.296 0.000 1.073 197 A CA -0.026 51.871 52.037 -0.233 0.000 0.700 197 A CB 1.469 20.319 19.000 -0.249 0.000 1.296 197 A HN 2.601 nan 8.150 nan 0.000 0.405 198 A N 0.295 122.856 122.820 -0.431 0.000 2.356 198 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 198 A C -0.148 177.190 177.584 -0.409 0.000 1.075 198 A CA 0.095 51.947 52.037 -0.309 0.000 0.746 198 A CB 1.184 20.079 19.000 -0.175 0.000 1.221 198 A HN 2.366 nan 8.150 nan 0.000 0.443 199 A N 1.669 124.397 122.820 -0.154 0.000 2.292 199 A HA 0.728 5.048 4.320 -0.000 0.000 0.319 199 A C -0.708 176.932 177.584 0.093 0.000 1.206 199 A CA -0.445 51.643 52.037 0.085 0.000 0.835 199 A CB 0.834 20.021 19.000 0.311 0.000 1.164 199 A HN 1.288 nan 8.150 nan 0.000 0.505 200 V N 2.883 122.868 119.914 0.118 0.000 2.686 200 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 200 V C -0.685 175.506 176.094 0.161 0.000 1.065 200 V CA -0.492 61.873 62.300 0.108 0.000 0.894 200 V CB 1.812 33.666 31.823 0.053 0.000 1.004 200 V HN 0.704 nan 8.190 nan 0.000 0.424 201 V N 5.956 125.964 119.914 0.157 0.000 2.656 201 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 201 V C -0.719 175.459 176.094 0.140 0.000 1.051 201 V CA -0.513 61.900 62.300 0.188 0.000 0.893 201 V CB 1.788 33.697 31.823 0.144 0.000 0.999 201 V HN 0.836 nan 8.190 nan 0.000 0.426 202 L N 2.379 123.694 121.223 0.154 0.000 2.479 202 L HA 1.059 5.399 4.340 -0.000 0.000 0.255 202 L C -0.334 176.610 176.870 0.123 0.000 1.026 202 L CA -0.433 54.471 54.840 0.106 0.000 0.842 202 L CB 2.150 44.250 42.059 0.069 0.000 1.444 202 L HN 0.686 nan 8.230 nan 0.000 0.409 203 T N -1.493 113.114 114.554 0.087 0.000 2.916 203 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 203 T C -0.502 174.229 174.700 0.050 0.000 1.055 203 T CA -0.813 61.337 62.100 0.083 0.000 1.009 203 T CB 1.739 70.655 68.868 0.080 0.000 1.118 203 T HN 0.666 nan 8.240 nan 0.000 0.497 204 M N 1.726 121.350 119.600 0.041 0.000 2.518 204 M HA 0.669 5.149 4.480 -0.000 0.000 0.300 204 M C -0.643 175.671 176.300 0.022 0.000 1.175 204 M CA -0.696 54.619 55.300 0.025 0.000 0.890 204 M CB 2.039 34.648 32.600 0.015 0.000 1.710 204 M HN 0.891 nan 8.290 nan 0.000 0.453 205 S N 0.135 115.845 115.700 0.016 0.000 2.575 205 S HA 0.645 5.115 4.470 -0.000 0.000 0.278 205 S C 0.172 174.777 174.600 0.008 0.000 1.139 205 S CA 0.297 58.505 58.200 0.013 0.000 0.954 205 S CB 1.319 64.528 63.200 0.014 0.000 1.054 205 S HN 1.198 nan 8.310 nan 0.000 0.483 206 G N 2.919 111.723 108.800 0.006 0.000 2.357 206 G HA2 0.082 4.042 3.960 -0.000 0.000 0.282 206 G HA3 0.082 4.042 3.960 -0.000 0.000 0.282 206 G C 1.346 176.247 174.900 0.002 0.000 0.910 206 G CA 0.887 45.989 45.100 0.003 0.000 1.267 206 G HN 2.284 nan 8.290 nan 0.000 0.476 207 G N -0.807 107.994 108.800 0.001 0.000 2.189 207 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 207 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 207 G C 0.466 175.366 174.900 -0.001 0.000 0.975 207 G CA 1.344 46.444 45.100 -0.001 0.000 0.644 207 G HN 1.025 nan 8.290 nan 0.000 0.537 208 K N -0.496 119.905 120.400 0.002 0.000 2.203 208 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 208 K C 0.117 176.721 176.600 0.007 0.000 0.944 208 K CA -0.598 55.691 56.287 0.003 0.000 0.829 208 K CB 2.147 34.649 32.500 0.004 0.000 1.125 208 K HN 0.229 nan 8.250 nan 0.000 0.430 209 C N 2.986 122.291 119.300 0.007 0.000 2.576 209 C HA 0.170 4.630 4.460 -0.000 0.000 0.401 209 C C 1.568 176.567 174.990 0.016 0.000 1.314 209 C CA -0.346 58.679 59.018 0.013 0.000 1.855 209 C CB -0.610 27.136 27.740 0.010 0.000 2.537 209 C HN 0.688 nan 8.230 nan 0.000 0.578 210 V N 4.463 124.390 119.914 0.023 0.000 2.922 210 V HA 0.186 4.306 4.120 -0.000 0.000 0.242 210 V C 1.226 177.338 176.094 0.029 0.000 1.094 210 V CA 1.574 63.889 62.300 0.023 0.000 1.106 210 V CB -0.169 31.669 31.823 0.025 0.000 0.799 210 V HN 0.992 nan 8.190 nan 0.000 0.474 211 T N -1.525 113.051 114.554 0.037 0.000 2.900 211 T HA 0.851 5.201 4.350 -0.000 0.000 0.303 211 T C -0.886 173.846 174.700 0.053 0.000 1.142 211 T CA -0.159 61.968 62.100 0.046 0.000 1.007 211 T CB 2.547 71.442 68.868 0.046 0.000 1.156 211 T HN 0.555 nan 8.240 nan 0.000 0.490 212 A N 1.045 123.902 122.820 0.063 0.000 2.566 212 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 212 A C -0.623 177.025 177.584 0.106 0.000 1.059 212 A CA -0.751 51.328 52.037 0.070 0.000 0.691 212 A CB 1.747 20.771 19.000 0.040 0.000 1.282 212 A HN 1.264 nan 8.150 nan 0.000 0.401 213 S N 0.944 116.725 115.700 0.135 0.000 2.546 213 S HA 0.791 5.261 4.470 -0.000 0.000 0.272 213 S C -1.426 173.288 174.600 0.190 0.000 1.140 213 S CA -0.425 57.915 58.200 0.233 0.000 0.920 213 S CB 0.686 64.066 63.200 0.300 0.000 1.083 213 S HN 0.668 nan 8.310 nan 0.000 0.476 214 I N 3.079 123.764 120.570 0.190 0.000 2.499 214 I HA 0.556 4.726 4.170 -0.000 0.000 0.288 214 I C 0.481 176.714 176.117 0.192 0.000 1.048 214 I CA -0.729 60.639 61.300 0.115 0.000 1.062 214 I CB 2.173 40.174 38.000 0.003 0.000 1.238 214 I HN 0.720 nan 8.210 nan 0.000 0.426 215 G N 6.421 115.324 108.800 0.171 0.000 2.432 215 G HA2 0.812 4.772 3.960 -0.000 0.000 0.331 215 G HA3 0.812 4.772 3.960 -0.000 0.000 0.331 215 G C -1.118 173.822 174.900 0.067 0.000 1.170 215 G CA -0.560 44.642 45.100 0.170 0.000 0.943 215 G HN 0.424 nan 8.290 nan 0.000 0.483 216 L N 1.060 122.313 121.223 0.049 0.000 2.356 216 L HA 0.461 4.801 4.340 -0.000 0.000 0.277 216 L C -0.126 176.750 176.870 0.010 0.000 0.996 216 L CA -0.698 54.139 54.840 -0.004 0.000 0.822 216 L CB 2.456 44.503 42.059 -0.021 0.000 1.256 216 L HN 0.366 nan 8.230 nan 0.000 0.413 217 T N 1.650 116.207 114.554 0.004 0.000 2.795 217 T HA 0.207 4.557 4.350 -0.000 0.000 0.282 217 T C 0.479 175.190 174.700 0.018 0.000 0.980 217 T CA -0.179 61.944 62.100 0.039 0.000 1.012 217 T CB 0.822 69.769 68.868 0.132 0.000 0.936 217 T HN 0.665 nan 8.240 nan 0.000 0.457 218 N N 1.528 120.234 118.700 0.010 0.000 2.754 218 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 218 N C 0.254 175.763 175.510 -0.001 0.000 1.093 218 N CA 1.071 54.126 53.050 0.008 0.000 0.699 218 N CB -1.194 37.321 38.487 0.047 0.000 1.016 218 N HN 0.554 nan 8.380 nan 0.000 0.552 219 V N -3.736 116.171 119.914 -0.013 0.000 2.991 219 V HA 0.912 5.032 4.120 -0.000 0.000 0.355 219 V C 0.493 176.580 176.094 -0.011 0.000 1.384 219 V CA 0.361 62.650 62.300 -0.017 0.000 1.171 219 V CB 0.296 32.099 31.823 -0.034 0.000 1.190 219 V HN 0.557 nan 8.190 nan 0.000 0.540 220 A N 0.298 123.113 122.820 -0.007 0.000 2.511 220 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 220 A C 0.052 177.634 177.584 -0.003 0.000 1.098 220 A CA -0.148 51.889 52.037 0.000 0.000 0.643 220 A CB 0.233 19.237 19.000 0.006 0.000 1.302 220 A HN -0.023 nan 8.150 nan 0.000 0.446 221 N N 0.486 119.191 118.700 0.009 0.000 2.550 221 N HA 0.040 4.780 4.740 -0.000 0.000 0.186 221 N C 0.456 175.966 175.510 -0.001 0.000 1.110 221 N CA 1.548 54.603 53.050 0.008 0.000 0.912 221 N CB -0.098 38.409 38.487 0.034 0.000 0.968 221 N HN 0.909 nan 8.380 nan 0.000 0.448 222 T N -2.934 111.621 114.554 0.002 0.000 2.865 222 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 222 T C -3.052 171.609 174.700 -0.065 0.000 1.119 222 T CA -1.964 60.127 62.100 -0.016 0.000 1.007 222 T CB 2.552 71.461 68.868 0.068 0.000 1.225 222 T HN -0.247 nan 8.240 nan 0.000 0.515 223 P HA 0.314 nan 4.420 nan 0.000 0.269 223 P C -0.954 176.337 177.300 -0.016 0.000 1.217 223 P CA -0.367 62.658 63.100 -0.123 0.000 0.783 223 P CB 0.541 32.072 31.700 -0.281 0.000 0.898 224 L N 0.756 121.999 121.223 0.033 0.000 2.386 224 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 224 L C -0.516 176.459 176.870 0.175 0.000 0.993 224 L CA -0.776 54.117 54.840 0.088 0.000 0.819 224 L CB 2.081 44.164 42.059 0.040 0.000 1.294 224 L HN 0.433 nan 8.230 nan 0.000 0.414 225 W N 3.302 124.603 121.300 0.002 0.000 2.308 225 W HA 0.580 5.240 4.660 -0.000 0.000 0.311 225 W C -0.099 176.419 176.519 -0.001 0.000 1.088 225 W CA -1.213 56.133 57.345 0.003 0.000 1.309 225 W CB 1.290 30.755 29.460 0.009 0.000 1.229 225 W HN 0.513 nan 8.180 nan 0.000 0.427 226 A N 5.530 128.186 122.820 -0.273 0.000 3.056 226 A HA 0.097 4.417 4.320 -0.000 0.000 0.274 226 A C 1.495 178.709 177.584 -0.617 0.000 1.661 226 A CA 0.064 51.899 52.037 -0.337 0.000 1.363 226 A CB -0.628 18.267 19.000 -0.173 0.000 1.139 226 A HN 0.868 nan 8.150 nan 0.000 0.598 227 E N 0.814 120.429 120.200 -0.975 0.000 2.058 227 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 227 E C 1.259 177.521 176.600 -0.564 0.000 0.997 227 E CA 1.681 57.333 56.400 -1.247 0.000 0.801 227 E CB 0.054 28.973 29.700 -1.302 0.000 0.746 227 E HN 0.645 nan 8.360 nan 0.000 0.450 228 E N 0.176 120.157 120.200 -0.366 0.000 2.106 228 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 228 E C 1.958 178.455 176.600 -0.172 0.000 0.984 228 E CA 0.958 57.228 56.400 -0.215 0.000 0.806 228 E CB -0.377 29.231 29.700 -0.154 0.000 0.750 228 E HN 0.402 nan 8.360 nan 0.000 0.458 229 A N 1.078 123.790 122.820 -0.181 0.000 1.908 229 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 229 A C 2.473 179.990 177.584 -0.111 0.000 1.181 229 A CA 2.033 53.993 52.037 -0.128 0.000 0.627 229 A CB -1.053 17.875 19.000 -0.121 0.000 0.818 229 A HN 0.340 nan 8.150 nan 0.000 0.445 230 G N -0.649 108.066 108.800 -0.142 0.000 2.403 230 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 230 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 230 G C 1.620 176.486 174.900 -0.057 0.000 1.154 230 G CA 1.121 46.175 45.100 -0.076 0.000 0.784 230 G HN 0.586 nan 8.290 nan 0.000 0.538 231 K N 0.008 120.355 120.400 -0.089 0.000 2.057 231 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 231 K C 2.357 178.932 176.600 -0.042 0.000 1.049 231 K CA 1.218 57.472 56.287 -0.056 0.000 0.931 231 K CB -0.369 32.086 32.500 -0.075 0.000 0.714 231 K HN 0.116 nan 8.250 nan 0.000 0.440 232 V N 1.381 121.263 119.914 -0.053 0.000 2.913 232 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 232 V C 1.755 177.832 176.094 -0.029 0.000 1.098 232 V CA 1.264 63.540 62.300 -0.040 0.000 1.121 232 V CB -0.202 31.594 31.823 -0.045 0.000 0.714 232 V HN 0.326 nan 8.190 nan 0.000 0.487 233 L N -0.578 120.629 121.223 -0.027 0.000 2.240 233 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 233 L C 1.005 177.870 176.870 -0.008 0.000 1.106 233 L CA 0.112 54.942 54.840 -0.017 0.000 0.793 233 L CB -0.296 41.754 42.059 -0.014 0.000 0.927 233 L HN 0.074 nan 8.230 nan 0.000 0.446 234 V N 1.108 121.019 119.914 -0.005 0.000 2.599 234 V HA 0.194 4.314 4.120 -0.000 0.000 0.300 234 V C 1.332 177.426 176.094 -0.000 0.000 1.034 234 V CA 1.223 63.525 62.300 0.003 0.000 1.115 234 V CB 0.408 32.236 31.823 0.008 0.000 0.934 234 V HN 0.640 nan 8.190 nan 0.000 0.485 235 G N 3.645 112.447 108.800 0.002 0.000 2.258 235 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 235 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 235 G C 0.433 175.332 174.900 -0.002 0.000 1.006 235 G CA 0.408 45.508 45.100 0.000 0.000 0.620 235 G HN 1.145 nan 8.290 nan 0.000 0.511 236 T N -1.982 112.569 114.554 -0.004 0.000 2.849 236 T HA 0.730 5.080 4.350 -0.000 0.000 0.276 236 T C 1.287 175.984 174.700 -0.005 0.000 0.971 236 T CA 0.536 62.632 62.100 -0.006 0.000 0.949 236 T CB 1.826 70.689 68.868 -0.009 0.000 1.093 236 T HN 1.457 nan 8.240 nan 0.000 0.545 237 A N 0.214 123.030 122.820 -0.007 0.000 2.379 237 A HA 0.492 4.812 4.320 -0.000 0.000 0.236 237 A C 1.128 178.706 177.584 -0.010 0.000 1.272 237 A CA -0.516 51.517 52.037 -0.007 0.000 0.886 237 A CB -1.118 17.878 19.000 -0.007 0.000 0.962 237 A HN 1.047 nan 8.150 nan 0.000 0.504 238 L N 0.555 121.771 121.223 -0.011 0.000 3.762 238 L HA -0.245 4.095 4.340 -0.000 0.000 0.460 238 L C -0.378 176.482 176.870 -0.015 0.000 1.255 238 L CA 0.603 55.435 54.840 -0.014 0.000 0.783 238 L CB -2.085 39.966 42.059 -0.013 0.000 1.600 238 L HN 0.736 nan 8.230 nan 0.000 0.862 239 D N -1.246 119.145 120.400 -0.015 0.000 2.569 239 D HA 0.279 4.919 4.640 -0.000 0.000 0.266 239 D C 0.931 177.221 176.300 -0.016 0.000 1.164 239 D CA -0.685 53.306 54.000 -0.015 0.000 1.071 239 D CB 0.740 41.532 40.800 -0.013 0.000 1.183 239 D HN 0.094 nan 8.370 nan 0.000 0.613 240 K N -0.477 119.914 120.400 -0.015 0.000 2.097 240 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 240 K C -0.979 175.611 176.600 -0.016 0.000 1.049 240 K CA 1.039 57.316 56.287 -0.016 0.000 0.933 240 K CB -0.850 31.641 32.500 -0.014 0.000 0.717 240 K HN 0.191 nan 8.250 nan 0.000 0.442 241 P HA -0.106 nan 4.420 nan 0.000 0.216 241 P C 0.842 178.132 177.300 -0.017 0.000 1.153 241 P CA 1.740 64.831 63.100 -0.015 0.000 0.848 241 P CB -0.005 31.687 31.700 -0.013 0.000 0.787 242 A N -0.445 122.365 122.820 -0.017 0.000 1.898 242 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 242 A C 2.105 179.675 177.584 -0.023 0.000 1.181 242 A CA 1.263 53.288 52.037 -0.019 0.000 0.620 242 A CB -1.599 17.391 19.000 -0.017 0.000 0.819 242 A HN 0.055 nan 8.150 nan 0.000 0.442 243 L N 0.193 121.402 121.223 -0.023 0.000 2.131 243 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 243 L C 1.798 178.651 176.870 -0.029 0.000 1.092 243 L CA 1.896 56.720 54.840 -0.027 0.000 0.759 243 L CB -1.470 40.573 42.059 -0.026 0.000 0.903 243 L HN 0.386 nan 8.230 nan 0.000 0.435 244 D N -0.008 120.377 120.400 -0.025 0.000 2.123 244 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 244 D C 2.179 178.463 176.300 -0.028 0.000 0.992 244 D CA 1.099 55.084 54.000 -0.024 0.000 0.833 244 D CB 0.097 40.885 40.800 -0.020 0.000 0.954 244 D HN 0.316 nan 8.370 nan 0.000 0.455 245 K N 0.601 120.984 120.400 -0.028 0.000 2.026 245 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 245 K C 2.181 178.757 176.600 -0.040 0.000 1.048 245 K CA 1.111 57.379 56.287 -0.032 0.000 0.929 245 K CB -0.096 32.386 32.500 -0.030 0.000 0.713 245 K HN 0.020 nan 8.250 nan 0.000 0.439 246 A N 1.160 123.954 122.820 -0.042 0.000 1.902 246 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 246 A C 2.400 179.952 177.584 -0.054 0.000 1.181 246 A CA 1.420 53.426 52.037 -0.052 0.000 0.623 246 A CB -0.722 18.249 19.000 -0.048 0.000 0.818 246 A HN 0.069 nan 8.150 nan 0.000 0.443 247 V N -0.095 119.791 119.914 -0.046 0.000 2.287 247 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 247 V C 3.077 179.144 176.094 -0.046 0.000 1.053 247 V CA 2.069 64.341 62.300 -0.047 0.000 1.027 247 V CB -1.260 30.539 31.823 -0.040 0.000 0.646 247 V HN 0.631 nan 8.190 nan 0.000 0.447 248 A N -0.404 122.392 122.820 -0.040 0.000 1.908 248 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 248 A C 2.195 179.753 177.584 -0.044 0.000 1.181 248 A CA 1.923 53.938 52.037 -0.037 0.000 0.627 248 A CB -0.549 18.433 19.000 -0.032 0.000 0.818 248 A HN 0.520 nan 8.150 nan 0.000 0.445 249 L N -1.041 120.150 121.223 -0.053 0.000 2.156 249 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 249 L C 3.028 179.854 176.870 -0.073 0.000 1.095 249 L CA 0.833 55.634 54.840 -0.065 0.000 0.770 249 L CB -0.445 41.567 42.059 -0.077 0.000 0.914 249 L HN 0.437 nan 8.230 nan 0.000 0.439 250 A N -0.031 122.745 122.820 -0.072 0.000 1.872 250 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 250 A C 2.175 179.723 177.584 -0.059 0.000 1.187 250 A CA 1.347 53.340 52.037 -0.073 0.000 0.614 250 A CB -0.398 18.559 19.000 -0.072 0.000 0.826 250 A HN 0.385 nan 8.150 nan 0.000 0.442 251 E N -0.200 119.969 120.200 -0.052 0.000 2.118 251 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 251 E C 2.174 178.752 176.600 -0.036 0.000 0.992 251 E CA 0.910 57.283 56.400 -0.044 0.000 0.804 251 E CB -0.270 29.407 29.700 -0.039 0.000 0.741 251 E HN 0.616 nan 8.360 nan 0.000 0.458 252 A N 1.462 124.260 122.820 -0.038 0.000 2.067 252 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 252 A C 2.154 179.721 177.584 -0.029 0.000 1.158 252 A CA 0.987 53.006 52.037 -0.031 0.000 0.661 252 A CB -0.677 18.303 19.000 -0.033 0.000 0.801 252 A HN 0.407 nan 8.150 nan 0.000 0.452 253 I N -2.175 118.374 120.570 -0.035 0.000 3.793 253 I HA 0.119 4.289 4.170 -0.000 0.000 0.315 253 I C 0.884 176.990 176.117 -0.018 0.000 1.275 253 I CA 0.383 61.666 61.300 -0.028 0.000 1.214 253 I CB -0.636 37.341 38.000 -0.038 0.000 1.018 253 I HN 0.160 nan 8.210 nan 0.000 0.439 254 T N 0.077 114.617 114.554 -0.022 0.000 2.868 254 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 254 T C 0.172 174.867 174.700 -0.008 0.000 1.028 254 T CA -0.070 62.019 62.100 -0.018 0.000 1.059 254 T CB 1.782 70.634 68.868 -0.027 0.000 0.991 254 T HN 0.391 nan 8.240 nan 0.000 0.531 255 A N 2.647 125.465 122.820 -0.003 0.000 3.277 255 A HA 0.588 4.908 4.320 -0.000 0.000 0.281 255 A C -3.037 174.551 177.584 0.006 0.000 1.179 255 A CA -1.232 50.807 52.037 0.004 0.000 0.879 255 A CB 0.226 19.231 19.000 0.009 0.000 1.374 255 A HN 0.645 nan 8.150 nan 0.000 0.590 256 P HA 0.478 nan 4.420 nan 0.000 0.274 256 P C 0.357 177.669 177.300 0.019 0.000 1.246 256 P CA -0.148 62.957 63.100 0.009 0.000 0.795 256 P CB 0.873 32.576 31.700 0.005 0.000 1.006 257 A N 1.079 123.913 122.820 0.023 0.000 2.351 257 A HA 0.400 4.720 4.320 -0.000 0.000 0.257 257 A C 0.039 177.647 177.584 0.041 0.000 1.087 257 A CA 0.065 52.120 52.037 0.030 0.000 0.798 257 A CB -0.233 18.785 19.000 0.030 0.000 1.033 257 A HN 0.430 nan 8.150 nan 0.000 0.488 258 S N 1.410 117.134 115.700 0.040 0.000 2.420 258 S HA 0.506 4.976 4.470 -0.000 0.000 0.313 258 S C -0.593 174.035 174.600 0.046 0.000 1.079 258 S CA -0.445 57.784 58.200 0.048 0.000 1.104 258 S CB 0.459 63.683 63.200 0.040 0.000 0.969 258 S HN 0.846 nan 8.310 nan 0.000 0.471 259 D N 1.065 121.498 120.400 0.056 0.000 3.158 259 D HA 0.395 5.035 4.640 -0.000 0.000 0.314 259 D C 1.316 177.651 176.300 0.058 0.000 1.308 259 D CA -0.560 53.472 54.000 0.053 0.000 1.001 259 D CB -0.409 40.424 40.800 0.055 0.000 1.389 259 D HN 0.302 nan 8.370 nan 0.000 0.595 260 G N -0.891 107.945 108.800 0.059 0.000 2.501 260 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 260 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 260 G C 1.183 176.125 174.900 0.070 0.000 1.114 260 G CA 0.499 45.633 45.100 0.057 0.000 0.757 260 G HN 0.345 nan 8.290 nan 0.000 0.559 261 R N -0.303 120.254 120.500 0.094 0.000 2.275 261 R HA 0.344 4.684 4.340 -0.000 0.000 0.199 261 R C 1.195 177.601 176.300 0.177 0.000 0.989 261 R CA 0.463 56.641 56.100 0.130 0.000 1.016 261 R CB 0.083 30.463 30.300 0.134 0.000 0.918 261 R HN 0.420 nan 8.270 nan 0.000 0.473 262 G N 0.529 109.407 108.800 0.129 0.000 2.354 262 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.582 262 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.582 262 G C -3.049 171.930 174.900 0.133 0.000 1.316 262 G CA -1.253 43.919 45.100 0.121 0.000 0.995 262 G HN -0.170 nan 8.290 nan 0.000 0.573 263 P HA 0.459 nan 4.420 nan 0.000 0.274 263 P C 1.088 178.461 177.300 0.122 0.000 1.237 263 P CA 0.681 63.838 63.100 0.095 0.000 0.793 263 P CB 1.159 32.900 31.700 0.068 0.000 0.977 264 A N 1.479 124.345 122.820 0.076 0.000 1.917 264 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 264 A C 2.219 179.838 177.584 0.060 0.000 1.182 264 A CA 2.059 54.130 52.037 0.057 0.000 0.633 264 A CB -1.456 17.566 19.000 0.036 0.000 0.819 264 A HN 0.718 nan 8.150 nan 0.000 0.448 265 E N -1.660 118.583 120.200 0.072 0.000 2.110 265 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 265 E C 1.857 178.518 176.600 0.102 0.000 0.988 265 E CA 1.500 57.940 56.400 0.066 0.000 0.804 265 E CB -0.347 29.390 29.700 0.062 0.000 0.745 265 E HN 0.720 nan 8.360 nan 0.000 0.458 266 Y N 1.580 121.881 120.300 0.002 0.000 2.181 266 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 266 Y C 2.134 178.034 175.900 0.001 0.000 1.146 266 Y CA 1.945 60.046 58.100 0.001 0.000 1.164 266 Y CB -0.167 38.296 38.460 0.004 0.000 0.982 266 Y HN -0.067 nan 8.280 nan 0.000 0.515 267 R N -0.923 119.520 120.500 -0.095 0.000 2.115 267 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 267 R C 2.178 178.378 176.300 -0.167 0.000 1.111 267 R CA 1.677 57.651 56.100 -0.210 0.000 0.976 267 R CB -0.591 29.677 30.300 -0.053 0.000 0.870 267 R HN 0.290 nan 8.270 nan 0.000 0.445 268 T N 1.209 115.710 114.554 -0.087 0.000 2.708 268 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 268 T C 1.663 176.307 174.700 -0.094 0.000 1.037 268 T CA 1.060 63.118 62.100 -0.071 0.000 1.146 268 T CB 0.022 68.871 68.868 -0.032 0.000 0.865 268 T HN 0.098 nan 8.240 nan 0.000 0.435 269 K N 0.907 121.249 120.400 -0.096 0.000 2.147 269 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 269 K C 2.133 178.642 176.600 -0.152 0.000 1.049 269 K CA 0.853 57.086 56.287 -0.090 0.000 0.936 269 K CB -0.331 32.152 32.500 -0.028 0.000 0.722 269 K HN 0.337 nan 8.250 nan 0.000 0.446 270 M N 0.244 119.671 119.600 -0.287 0.000 2.319 270 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 270 M C 2.242 178.430 176.300 -0.188 0.000 1.068 270 M CA 0.909 56.030 55.300 -0.298 0.000 1.118 270 M CB -1.149 31.148 32.600 -0.505 0.000 1.395 270 M HN 0.054 nan 8.290 nan 0.000 0.435 271 A N 0.535 123.258 122.820 -0.161 0.000 1.908 271 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 271 A C 2.444 179.968 177.584 -0.100 0.000 1.181 271 A CA 2.094 54.061 52.037 -0.117 0.000 0.627 271 A CB -1.446 17.497 19.000 -0.094 0.000 0.818 271 A HN 0.494 nan 8.150 nan 0.000 0.445 272 G N -0.705 108.041 108.800 -0.091 0.000 2.418 272 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 272 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 272 G C 1.508 176.366 174.900 -0.069 0.000 1.158 272 G CA 1.237 46.294 45.100 -0.072 0.000 0.771 272 G HN 0.333 nan 8.290 nan 0.000 0.545 273 V N 1.351 121.219 119.914 -0.076 0.000 2.295 273 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 273 V C 2.958 179.009 176.094 -0.071 0.000 1.049 273 V CA 1.719 63.980 62.300 -0.065 0.000 1.024 273 V CB -0.388 31.399 31.823 -0.060 0.000 0.648 273 V HN 0.255 nan 8.190 nan 0.000 0.447 274 M N -0.721 118.824 119.600 -0.092 0.000 2.159 274 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 274 M C 2.208 178.449 176.300 -0.098 0.000 1.063 274 M CA 1.643 56.882 55.300 -0.102 0.000 1.110 274 M CB -1.355 31.165 32.600 -0.132 0.000 1.374 274 M HN 0.394 nan 8.290 nan 0.000 0.411 275 L N 0.617 121.787 121.223 -0.089 0.000 2.017 275 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 275 L C 2.482 179.316 176.870 -0.059 0.000 1.073 275 L CA 1.917 56.712 54.840 -0.074 0.000 0.745 275 L CB -0.682 41.337 42.059 -0.067 0.000 0.894 275 L HN 0.191 nan 8.230 nan 0.000 0.432 276 R N -0.789 119.678 120.500 -0.054 0.000 2.091 276 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 276 R C 2.374 178.647 176.300 -0.044 0.000 1.136 276 R CA 1.951 58.024 56.100 -0.044 0.000 0.959 276 R CB -0.333 29.943 30.300 -0.039 0.000 0.856 276 R HN 0.409 nan 8.270 nan 0.000 0.437 277 R N -0.126 120.344 120.500 -0.049 0.000 2.090 277 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 277 R C 2.312 178.580 176.300 -0.052 0.000 1.110 277 R CA 1.139 57.210 56.100 -0.047 0.000 0.973 277 R CB -0.233 30.040 30.300 -0.046 0.000 0.869 277 R HN 0.201 nan 8.270 nan 0.000 0.440 278 A N 0.700 123.484 122.820 -0.060 0.000 1.898 278 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 278 A C 2.318 179.874 177.584 -0.045 0.000 1.181 278 A CA 1.236 53.239 52.037 -0.056 0.000 0.620 278 A CB -0.489 18.470 19.000 -0.069 0.000 0.819 278 A HN 0.100 nan 8.150 nan 0.000 0.442 279 V N 0.105 119.995 119.914 -0.040 0.000 2.343 279 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 279 V C 2.535 178.605 176.094 -0.039 0.000 1.051 279 V CA 2.358 64.639 62.300 -0.031 0.000 1.036 279 V CB -0.714 31.093 31.823 -0.027 0.000 0.654 279 V HN 0.790 nan 8.190 nan 0.000 0.451 280 E N 0.136 120.310 120.200 -0.043 0.000 2.058 280 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 280 E C 2.485 179.048 176.600 -0.061 0.000 0.997 280 E CA 1.394 57.767 56.400 -0.045 0.000 0.801 280 E CB -0.064 29.612 29.700 -0.040 0.000 0.746 280 E HN 0.502 nan 8.360 nan 0.000 0.450 281 R N -0.109 120.347 120.500 -0.073 0.000 2.075 281 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 281 R C 2.438 178.645 176.300 -0.155 0.000 1.126 281 R CA 0.968 57.004 56.100 -0.106 0.000 0.963 281 R CB -0.306 29.931 30.300 -0.104 0.000 0.858 281 R HN 0.188 nan 8.270 nan 0.000 0.435 282 A N 1.738 124.478 122.820 -0.132 0.000 1.902 282 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 282 A C 2.102 179.624 177.584 -0.103 0.000 1.181 282 A CA 1.577 53.529 52.037 -0.141 0.000 0.623 282 A CB -0.412 18.560 19.000 -0.047 0.000 0.818 282 A HN 0.241 nan 8.150 nan 0.000 0.443 283 K N -0.253 120.108 120.400 -0.066 0.000 2.032 283 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 283 K C 2.146 178.711 176.600 -0.058 0.000 1.048 283 K CA 1.358 57.618 56.287 -0.046 0.000 0.927 283 K CB -0.368 32.111 32.500 -0.035 0.000 0.712 283 K HN 0.355 nan 8.250 nan 0.000 0.441 284 A N 1.353 124.128 122.820 -0.076 0.000 1.902 284 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 284 A C 2.099 179.627 177.584 -0.093 0.000 1.181 284 A CA 1.541 53.532 52.037 -0.076 0.000 0.623 284 A CB -0.431 18.523 19.000 -0.078 0.000 0.818 284 A HN 0.359 nan 8.150 nan 0.000 0.443 285 R N -0.366 120.043 120.500 -0.150 0.000 2.115 285 R HA 0.182 4.521 4.340 -0.000 0.000 0.226 285 R C 1.383 177.620 176.300 -0.105 0.000 1.100 285 R CA 0.420 56.411 56.100 -0.181 0.000 0.980 285 R CB -0.412 29.639 30.300 -0.414 0.000 0.875 285 R HN 0.530 nan 8.270 nan 0.000 0.445 286 A N 0.000 122.775 122.820 -0.074 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 286 A CB 0.000 19.003 19.000 0.005 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486