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 1p4a_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFRRSGRLVD LTNYLLTHPH ELIPLTFFSE RYESAKSSIS EDLTIIKQTF DATA SEQUENCE EQQGIGTLLT VPGAAGGVKY IPKMKQAEAE EFVQTLGQSL ANPERILPGG DATA SEQUENCE YVYLTDILGK PSVLSKVGKL FASVFAEREI DVVMTVATKG IPLAYAAASY DATA SEQUENCE LNVPVVIVRK DXXXXEGSTV SINYVSGSSN RIQTMSLAKR SMKTGSNVLI DATA SEQUENCE IDDFMKAGGT INGMINLLDE FNANVAGIGV LVEAEGVDER LVDEYMSLLT DATA SEQUENCE LSTINMKEKS IEIQNGNFLR FF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.785 176.600 0.307 0.000 0.988 2 K CA 0.000 56.370 56.287 0.138 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 F N 1.979 121.946 119.950 0.027 0.000 2.155 3 F HA -0.177 4.350 4.527 -0.000 0.000 0.516 3 F C 0.165 175.944 175.800 -0.036 0.000 1.283 3 F CA 0.070 58.072 58.000 0.004 0.000 1.655 3 F CB -0.377 38.640 39.000 0.028 0.000 2.647 3 F HN 0.011 nan 8.300 nan 0.000 0.724 4 R N 1.988 122.540 120.500 0.086 0.000 2.774 4 R HA 0.320 4.660 4.340 -0.000 0.000 0.269 4 R C 1.346 177.661 176.300 0.025 0.000 1.068 4 R CA -0.080 56.043 56.100 0.038 0.000 1.180 4 R CB 0.246 30.549 30.300 0.005 0.000 1.077 4 R HN 0.596 nan 8.270 nan 0.000 0.513 5 R N 0.851 121.342 120.500 -0.015 0.000 2.091 5 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 5 R C 1.539 177.800 176.300 -0.066 0.000 1.136 5 R CA 2.360 58.426 56.100 -0.057 0.000 0.959 5 R CB -0.596 29.673 30.300 -0.052 0.000 0.856 5 R HN 0.588 nan 8.270 nan 0.000 0.437 6 S N -0.428 115.252 115.700 -0.034 0.000 2.353 6 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 6 S C 1.869 176.462 174.600 -0.012 0.000 1.035 6 S CA 1.444 59.628 58.200 -0.027 0.000 1.025 6 S CB -0.799 62.393 63.200 -0.013 0.000 0.902 6 S HN 0.722 nan 8.310 nan 0.000 0.440 7 G N 0.841 109.661 108.800 0.034 0.000 2.408 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 7 G C 1.392 176.354 174.900 0.104 0.000 1.150 7 G CA 0.544 45.716 45.100 0.119 0.000 0.776 7 G HN 0.379 nan 8.290 nan 0.000 0.542 8 R N -0.331 120.134 120.500 -0.058 0.000 2.083 8 R HA 0.052 4.392 4.340 -0.000 0.000 0.237 8 R C 2.605 178.643 176.300 -0.436 0.000 1.137 8 R CA 1.103 56.885 56.100 -0.531 0.000 0.951 8 R CB -0.362 29.573 30.300 -0.609 0.000 0.851 8 R HN 0.366 nan 8.270 nan 0.000 0.434 9 L N -0.162 120.911 121.223 -0.249 0.000 2.083 9 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 9 L C 2.334 179.131 176.870 -0.122 0.000 1.083 9 L CA 0.998 55.721 54.840 -0.195 0.000 0.752 9 L CB -0.313 41.665 42.059 -0.135 0.000 0.899 9 L HN 0.101 nan 8.230 nan 0.000 0.433 10 V N -0.175 119.704 119.914 -0.057 0.000 2.307 10 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 10 V C 2.129 178.250 176.094 0.045 0.000 1.045 10 V CA 2.211 64.517 62.300 0.010 0.000 1.024 10 V CB -0.470 31.379 31.823 0.044 0.000 0.651 10 V HN 0.490 nan 8.190 nan 0.000 0.449 11 D N -0.345 120.088 120.400 0.054 0.000 2.117 11 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 11 D C 2.145 178.542 176.300 0.161 0.000 0.987 11 D CA 1.168 55.257 54.000 0.148 0.000 0.829 11 D CB -0.103 40.818 40.800 0.201 0.000 0.961 11 D HN 0.324 nan 8.370 nan 0.000 0.460 12 L N -0.064 121.152 121.223 -0.011 0.000 2.046 12 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 12 L C 2.396 179.267 176.870 0.001 0.000 1.077 12 L CA 1.460 56.251 54.840 -0.081 0.000 0.747 12 L CB -0.557 41.291 42.059 -0.353 0.000 0.896 12 L HN 0.184 nan 8.230 nan 0.000 0.432 13 T N -0.669 113.870 114.554 -0.025 0.000 2.652 13 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 13 T C 1.573 176.352 174.700 0.131 0.000 1.039 13 T CA 1.998 64.123 62.100 0.041 0.000 1.153 13 T CB -0.398 68.503 68.868 0.054 0.000 0.863 13 T HN 0.348 nan 8.240 nan 0.000 0.428 14 N N 0.003 118.789 118.700 0.144 0.000 2.069 14 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 14 N C 1.671 177.315 175.510 0.222 0.000 1.031 14 N CA 1.426 54.572 53.050 0.160 0.000 0.852 14 N CB -0.462 38.127 38.487 0.170 0.000 1.018 14 N HN 0.462 nan 8.380 nan 0.000 0.423 15 Y N 0.707 121.142 120.300 0.225 0.000 2.128 15 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 15 Y C 2.015 178.153 175.900 0.395 0.000 1.154 15 Y CA 1.691 60.003 58.100 0.354 0.000 1.149 15 Y CB -0.292 38.420 38.460 0.420 0.000 0.976 15 Y HN 0.121 nan 8.280 nan 0.000 0.505 16 L N -0.662 120.815 121.223 0.422 0.000 2.012 16 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 16 L C 2.390 179.391 176.870 0.218 0.000 1.073 16 L CA 1.352 56.391 54.840 0.332 0.000 0.748 16 L CB -0.691 41.475 42.059 0.178 0.000 0.891 16 L HN 0.287 nan 8.230 nan 0.000 0.431 17 L N -0.526 120.739 121.223 0.070 0.000 2.141 17 L HA -0.152 4.187 4.340 -0.000 0.000 0.209 17 L C 2.467 179.378 176.870 0.069 0.000 1.094 17 L CA 1.700 56.541 54.840 0.001 0.000 0.763 17 L CB -0.768 41.268 42.059 -0.039 0.000 0.908 17 L HN 0.469 nan 8.230 nan 0.000 0.437 18 T N -5.312 109.246 114.554 0.008 0.000 3.107 18 T HA -0.004 4.346 4.350 -0.000 0.000 0.249 18 T C 0.386 174.815 174.700 -0.452 0.000 1.096 18 T CA 0.100 62.081 62.100 -0.199 0.000 1.012 18 T CB -0.256 68.456 68.868 -0.260 0.000 0.977 18 T HN 0.300 nan 8.240 nan 0.000 0.527 19 H N 1.866 120.909 119.070 -0.045 0.000 2.535 19 H HA 0.371 4.927 4.556 -0.000 0.000 0.232 19 H C -2.782 172.631 175.328 0.142 0.000 1.405 19 H CA -1.941 54.094 56.048 -0.021 0.000 1.224 19 H CB 0.498 30.180 29.762 -0.133 0.000 1.763 19 H HN 0.290 nan 8.280 nan 0.000 0.529 20 P HA -0.045 nan 4.420 nan 0.000 0.271 20 P C 0.158 177.583 177.300 0.209 0.000 1.218 20 P CA 0.435 63.686 63.100 0.253 0.000 0.780 20 P CB 0.852 32.671 31.700 0.197 0.000 0.901 21 H N -1.754 117.334 119.070 0.029 0.000 2.776 21 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 21 H C 0.104 175.462 175.328 0.050 0.000 1.161 21 H CA 1.316 57.377 56.048 0.021 0.000 1.147 21 H CB -1.027 28.732 29.762 -0.005 0.000 1.366 21 H HN 0.617 nan 8.280 nan 0.000 0.397 22 E N 0.767 121.059 120.200 0.154 0.000 2.199 22 E HA 0.322 4.672 4.350 -0.000 0.000 0.265 22 E C -0.392 176.267 176.600 0.098 0.000 0.882 22 E CA -0.801 55.670 56.400 0.119 0.000 0.759 22 E CB 1.267 31.045 29.700 0.129 0.000 1.148 22 E HN 0.145 nan 8.360 nan 0.000 0.412 23 L N 7.143 128.402 121.223 0.061 0.000 2.385 23 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 23 L C -1.000 175.877 176.870 0.012 0.000 1.106 23 L CA 0.065 54.935 54.840 0.049 0.000 0.856 23 L CB -0.010 42.070 42.059 0.035 0.000 1.186 23 L HN 0.692 nan 8.230 nan 0.000 0.453 24 I N 7.790 128.378 120.570 0.029 0.000 2.330 24 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 24 I C -2.020 174.063 176.117 -0.057 0.000 1.001 24 I CA -2.076 59.172 61.300 -0.086 0.000 1.193 24 I CB 1.483 39.417 38.000 -0.109 0.000 1.345 24 I HN 0.464 nan 8.210 nan 0.000 0.461 25 P HA -0.026 nan 4.420 nan 0.000 0.264 25 P C 0.639 177.939 177.300 -0.000 0.000 1.183 25 P CA -0.235 62.846 63.100 -0.032 0.000 0.763 25 P CB 0.620 32.296 31.700 -0.040 0.000 0.807 26 L N 3.487 124.755 121.223 0.074 0.000 2.079 26 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 26 L C 2.460 179.378 176.870 0.081 0.000 1.081 26 L CA 2.216 57.142 54.840 0.143 0.000 0.752 26 L CB -1.736 40.390 42.059 0.110 0.000 0.896 26 L HN 0.427 nan 8.230 nan 0.000 0.433 27 T N -1.820 112.748 114.554 0.023 0.000 2.849 27 T HA -0.290 4.060 4.350 -0.000 0.000 0.270 27 T C 1.871 176.526 174.700 -0.075 0.000 1.066 27 T CA 1.456 63.547 62.100 -0.016 0.000 1.130 27 T CB -0.409 68.451 68.868 -0.013 0.000 0.864 27 T HN 0.322 nan 8.240 nan 0.000 0.481 28 F N 0.319 120.101 119.950 -0.281 0.000 2.134 28 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 28 F C 1.594 177.072 175.800 -0.536 0.000 1.097 28 F CA 1.359 59.088 58.000 -0.452 0.000 1.264 28 F CB -0.441 38.176 39.000 -0.639 0.000 1.001 28 F HN 0.275 nan 8.300 nan 0.000 0.479 29 F N -0.922 118.862 119.950 -0.278 0.000 2.234 29 F HA -0.109 4.418 4.527 0.000 0.000 0.296 29 F C 2.878 178.417 175.800 -0.434 0.000 1.089 29 F CA 0.975 58.680 58.000 -0.493 0.000 1.343 29 F CB -0.840 38.100 39.000 -0.099 0.000 1.040 29 F HN -0.004 nan 8.300 nan 0.000 0.498 30 S N 0.023 115.703 115.700 -0.032 0.000 2.382 30 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 30 S C 1.842 176.369 174.600 -0.121 0.000 1.027 30 S CA 1.532 59.718 58.200 -0.024 0.000 0.991 30 S CB -0.260 62.941 63.200 0.001 0.000 0.823 30 S HN 0.424 nan 8.310 nan 0.000 0.469 31 E N 0.252 120.313 120.200 -0.231 0.000 2.112 31 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 31 E C 2.363 178.756 176.600 -0.345 0.000 0.979 31 E CA 0.395 56.650 56.400 -0.243 0.000 0.814 31 E CB -0.150 29.409 29.700 -0.236 0.000 0.762 31 E HN 0.438 nan 8.360 nan 0.000 0.460 32 R N 0.286 120.408 120.500 -0.630 0.000 2.081 32 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 32 R C 1.298 177.264 176.300 -0.556 0.000 1.131 32 R CA 1.494 57.127 56.100 -0.777 0.000 0.960 32 R CB -0.009 29.496 30.300 -1.326 0.000 0.856 32 R HN 0.275 nan 8.270 nan 0.000 0.436 33 Y N -0.324 119.832 120.300 -0.240 0.000 2.458 33 Y HA 0.219 4.769 4.550 0.000 0.000 0.256 33 Y C -0.111 175.778 175.900 -0.018 0.000 1.159 33 Y CA -0.443 57.543 58.100 -0.190 0.000 1.261 33 Y CB 0.616 38.911 38.460 -0.274 0.000 1.119 33 Y HN 0.091 nan 8.280 nan 0.000 0.524 34 E N 0.967 121.202 120.200 0.058 0.000 2.297 34 E HA -0.176 4.174 4.350 -0.000 0.000 0.228 34 E C -0.659 175.982 176.600 0.069 0.000 1.213 34 E CA 0.407 56.838 56.400 0.051 0.000 0.712 34 E CB -1.281 28.460 29.700 0.068 0.000 1.202 34 E HN 0.222 nan 8.360 nan 0.000 0.376 35 S N -0.563 115.181 115.700 0.074 0.000 2.599 35 S HA 0.722 5.192 4.470 -0.000 0.000 0.294 35 S C -0.001 174.624 174.600 0.041 0.000 1.094 35 S CA -0.430 57.806 58.200 0.061 0.000 0.931 35 S CB 1.937 65.180 63.200 0.072 0.000 1.093 35 S HN 0.424 nan 8.310 nan 0.000 0.488 36 A N 1.296 124.133 122.820 0.028 0.000 2.483 36 A HA 0.255 4.574 4.320 -0.000 0.000 0.238 36 A C 1.107 178.708 177.584 0.029 0.000 1.070 36 A CA -0.053 51.997 52.037 0.021 0.000 0.770 36 A CB 0.033 19.041 19.000 0.013 0.000 1.008 36 A HN 0.889 nan 8.150 nan 0.000 0.497 37 K N 1.172 121.590 120.400 0.029 0.000 2.152 37 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 37 K C 2.215 178.833 176.600 0.030 0.000 1.048 37 K CA 1.721 58.032 56.287 0.040 0.000 0.933 37 K CB -0.181 32.341 32.500 0.036 0.000 0.721 37 K HN 0.885 nan 8.250 nan 0.000 0.447 38 S N 0.482 116.193 115.700 0.017 0.000 2.423 38 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 38 S C 2.043 176.642 174.600 -0.001 0.000 1.014 38 S CA 1.317 59.522 58.200 0.008 0.000 0.965 38 S CB -0.075 63.128 63.200 0.005 0.000 0.785 38 S HN 0.077 nan 8.310 nan 0.000 0.495 39 S N 1.803 117.503 115.700 -0.000 0.000 2.387 39 S HA 0.124 4.594 4.470 -0.000 0.000 0.226 39 S C 1.770 176.351 174.600 -0.031 0.000 1.026 39 S CA 0.867 59.058 58.200 -0.016 0.000 0.972 39 S CB -0.360 62.833 63.200 -0.013 0.000 0.814 39 S HN 0.409 nan 8.310 nan 0.000 0.477 40 I N 2.229 122.794 120.570 -0.008 0.000 2.208 40 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 40 I C 2.319 178.410 176.117 -0.042 0.000 1.097 40 I CA 1.207 62.496 61.300 -0.019 0.000 1.363 40 I CB -1.794 36.249 38.000 0.072 0.000 1.051 40 I HN 0.181 nan 8.210 nan 0.000 0.413 41 S N 0.504 116.196 115.700 -0.012 0.000 2.382 41 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 41 S C 1.816 176.392 174.600 -0.041 0.000 1.027 41 S CA 1.220 59.410 58.200 -0.017 0.000 0.991 41 S CB -0.246 62.955 63.200 0.002 0.000 0.823 41 S HN 0.547 nan 8.310 nan 0.000 0.469 42 E N 1.006 121.181 120.200 -0.043 0.000 2.072 42 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 42 E C 1.534 178.086 176.600 -0.080 0.000 0.985 42 E CA 1.171 57.540 56.400 -0.052 0.000 0.801 42 E CB -0.240 29.434 29.700 -0.043 0.000 0.750 42 E HN 0.379 nan 8.360 nan 0.000 0.452 43 D N 0.969 121.306 120.400 -0.105 0.000 2.123 43 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 43 D C 1.983 178.178 176.300 -0.175 0.000 0.992 43 D CA 0.880 54.788 54.000 -0.152 0.000 0.833 43 D CB -0.191 40.487 40.800 -0.203 0.000 0.954 43 D HN 0.124 nan 8.370 nan 0.000 0.455 44 L N 0.193 121.321 121.223 -0.158 0.000 2.141 44 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 44 L C 2.397 179.183 176.870 -0.140 0.000 1.094 44 L CA 1.005 55.745 54.840 -0.165 0.000 0.763 44 L CB -0.512 41.482 42.059 -0.108 0.000 0.908 44 L HN 0.029 nan 8.230 nan 0.000 0.437 45 T N 0.209 114.706 114.554 -0.096 0.000 2.746 45 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 45 T C 1.897 176.545 174.700 -0.086 0.000 1.039 45 T CA 1.367 63.424 62.100 -0.072 0.000 1.142 45 T CB -0.168 68.671 68.868 -0.048 0.000 0.866 45 T HN 0.177 nan 8.240 nan 0.000 0.444 46 I N 0.408 120.915 120.570 -0.104 0.000 2.226 46 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 46 I C 2.139 178.167 176.117 -0.148 0.000 1.100 46 I CA 1.222 62.460 61.300 -0.103 0.000 1.374 46 I CB -0.296 37.644 38.000 -0.100 0.000 1.057 46 I HN 0.230 nan 8.210 nan 0.000 0.413 47 I N 0.422 120.842 120.570 -0.250 0.000 2.202 47 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 47 I C 2.594 178.422 176.117 -0.481 0.000 1.091 47 I CA 1.286 62.303 61.300 -0.471 0.000 1.368 47 I CB -0.430 37.175 38.000 -0.659 0.000 1.058 47 I HN 0.169 nan 8.210 nan 0.000 0.410 48 K N 0.982 121.207 120.400 -0.291 0.000 2.034 48 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 48 K C 2.198 178.806 176.600 0.014 0.000 1.051 48 K CA 2.009 58.243 56.287 -0.088 0.000 0.931 48 K CB -0.130 32.345 32.500 -0.042 0.000 0.715 48 K HN 0.300 nan 8.250 nan 0.000 0.446 49 Q N -0.627 119.165 119.800 -0.013 0.000 2.050 49 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 49 Q C 2.053 178.089 176.000 0.061 0.000 0.980 49 Q CA 2.322 58.139 55.803 0.023 0.000 0.840 49 Q CB 0.016 28.754 28.738 0.001 0.000 0.898 49 Q HN 0.414 nan 8.270 nan 0.000 0.424 50 T N 0.370 114.957 114.554 0.056 0.000 2.777 50 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 50 T C 1.313 176.167 174.700 0.257 0.000 1.040 50 T CA 0.878 63.050 62.100 0.120 0.000 1.141 50 T CB -0.251 68.679 68.868 0.103 0.000 0.868 50 T HN 0.140 nan 8.240 nan 0.000 0.444 51 F N 1.919 121.874 119.950 0.009 0.000 2.126 51 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 51 F C 2.376 178.205 175.800 0.050 0.000 1.096 51 F CA 0.612 58.631 58.000 0.032 0.000 1.255 51 F CB -0.787 38.243 39.000 0.051 0.000 0.997 51 F HN 0.325 nan 8.300 nan 0.000 0.479 52 E N -0.598 119.740 120.200 0.230 0.000 2.076 52 E HA -0.224 4.125 4.350 -0.000 0.000 0.190 52 E C 2.134 178.792 176.600 0.096 0.000 0.979 52 E CA 0.900 57.383 56.400 0.138 0.000 0.807 52 E CB -0.371 29.394 29.700 0.108 0.000 0.761 52 E HN 0.448 nan 8.360 nan 0.000 0.454 53 Q N 0.588 120.441 119.800 0.089 0.000 2.170 53 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 53 Q C 1.694 177.727 176.000 0.055 0.000 0.976 53 Q CA 1.115 56.955 55.803 0.063 0.000 0.858 53 Q CB 0.253 29.024 28.738 0.054 0.000 0.907 53 Q HN 0.121 nan 8.270 nan 0.000 0.433 54 Q N -1.010 118.830 119.800 0.067 0.000 2.360 54 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 54 Q C 0.749 176.759 176.000 0.017 0.000 0.915 54 Q CA 0.797 56.623 55.803 0.040 0.000 0.943 54 Q CB 1.087 29.852 28.738 0.044 0.000 1.064 54 Q HN 0.595 nan 8.270 nan 0.000 0.511 55 G N 1.346 110.164 108.800 0.030 0.000 2.160 55 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 55 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 55 G C 0.773 175.661 174.900 -0.020 0.000 1.022 55 G CA 0.575 45.684 45.100 0.015 0.000 0.741 55 G HN 0.413 nan 8.290 nan 0.000 0.508 56 I N -0.209 120.332 120.570 -0.049 0.000 2.400 56 I HA 0.411 4.581 4.170 -0.000 0.000 0.248 56 I C 1.835 177.940 176.117 -0.020 0.000 1.109 56 I CA 1.613 62.824 61.300 -0.149 0.000 1.425 56 I CB 0.016 37.716 38.000 -0.499 0.000 1.094 56 I HN 0.697 nan 8.210 nan 0.000 0.425 57 G N -0.080 108.772 108.800 0.087 0.000 2.404 57 G HA2 0.281 4.241 3.960 -0.000 0.000 0.253 57 G HA3 0.281 4.241 3.960 -0.000 0.000 0.253 57 G C -0.922 174.140 174.900 0.270 0.000 1.253 57 G CA 0.024 45.226 45.100 0.171 0.000 0.917 57 G HN 0.153 nan 8.290 nan 0.000 0.480 58 T N -2.176 112.539 114.554 0.268 0.000 2.883 58 T HA 0.735 5.085 4.350 -0.000 0.000 0.296 58 T C -1.531 173.350 174.700 0.302 0.000 1.117 58 T CA -0.718 61.532 62.100 0.249 0.000 1.006 58 T CB 2.167 71.104 68.868 0.115 0.000 1.191 58 T HN 0.770 nan 8.240 nan 0.000 0.508 59 L N 1.303 122.652 121.223 0.211 0.000 2.313 59 L HA 0.599 4.939 4.340 -0.000 0.000 0.283 59 L C -0.638 176.286 176.870 0.090 0.000 1.013 59 L CA -0.780 54.159 54.840 0.166 0.000 0.816 59 L CB 1.369 43.478 42.059 0.084 0.000 1.236 59 L HN 0.662 nan 8.230 nan 0.000 0.419 60 L N 3.056 124.323 121.223 0.075 0.000 2.307 60 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 60 L C 0.027 176.929 176.870 0.053 0.000 1.023 60 L CA -0.525 54.343 54.840 0.048 0.000 0.810 60 L CB 1.928 44.003 42.059 0.026 0.000 1.231 60 L HN 0.667 nan 8.230 nan 0.000 0.423 61 T N 0.043 114.623 114.554 0.043 0.000 2.856 61 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 61 T C -0.496 174.226 174.700 0.037 0.000 1.008 61 T CA -0.748 61.379 62.100 0.045 0.000 0.997 61 T CB 2.074 70.965 68.868 0.038 0.000 0.992 61 T HN 0.151 nan 8.240 nan 0.000 0.454 62 V N 5.221 125.159 119.914 0.040 0.000 2.384 62 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 62 V C -1.815 174.298 176.094 0.030 0.000 1.020 62 V CA -1.756 60.563 62.300 0.032 0.000 0.850 62 V CB 1.302 33.144 31.823 0.031 0.000 0.987 62 V HN 0.857 nan 8.190 nan 0.000 0.436 63 P HA 0.505 nan 4.420 nan 0.000 0.279 63 P C 0.437 177.749 177.300 0.020 0.000 1.282 63 P CA 0.682 63.795 63.100 0.022 0.000 0.788 63 P CB 0.974 32.685 31.700 0.017 0.000 1.139 64 G N -0.437 108.374 108.800 0.018 0.000 2.553 64 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.242 64 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.242 64 G C 0.976 175.885 174.900 0.015 0.000 1.277 64 G CA 0.671 45.780 45.100 0.015 0.000 0.910 64 G HN 0.615 nan 8.290 nan 0.000 0.576 65 A N -0.633 122.194 122.820 0.012 0.000 1.873 65 A HA 0.440 4.760 4.320 -0.000 0.000 0.215 65 A C 2.609 180.199 177.584 0.010 0.000 1.186 65 A CA 3.014 55.057 52.037 0.010 0.000 0.616 65 A CB -0.777 18.228 19.000 0.007 0.000 0.823 65 A HN 2.428 nan 8.150 nan 0.000 0.442 66 A N 0.394 123.220 122.820 0.011 0.000 2.416 66 A HA 0.481 4.801 4.320 -0.000 0.000 0.252 66 A C 1.107 178.701 177.584 0.017 0.000 1.353 66 A CA 0.302 52.346 52.037 0.011 0.000 0.996 66 A CB -1.448 17.558 19.000 0.010 0.000 0.961 66 A HN 0.743 nan 8.150 nan 0.000 0.523 67 G N -0.508 108.305 108.800 0.021 0.000 2.321 67 G HA2 0.473 4.433 3.960 -0.000 0.000 0.237 67 G HA3 0.473 4.433 3.960 -0.000 0.000 0.237 67 G C 0.292 175.218 174.900 0.042 0.000 1.282 67 G CA 0.510 45.630 45.100 0.032 0.000 0.886 67 G HN 1.069 nan 8.290 nan 0.000 0.528 68 G N -1.309 107.524 108.800 0.055 0.000 2.559 68 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 68 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 68 G C -1.737 173.220 174.900 0.096 0.000 1.424 68 G CA -0.042 45.103 45.100 0.076 0.000 0.786 68 G HN 1.362 nan 8.290 nan 0.000 0.485 69 V N -0.274 119.722 119.914 0.138 0.000 2.789 69 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 69 V C -1.029 175.161 176.094 0.160 0.000 1.073 69 V CA -0.917 61.470 62.300 0.146 0.000 0.921 69 V CB 1.931 33.860 31.823 0.177 0.000 1.009 69 V HN 0.888 nan 8.190 nan 0.000 0.426 70 K N 4.876 125.356 120.400 0.133 0.000 2.471 70 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 70 K C -2.014 174.678 176.600 0.153 0.000 0.938 70 K CA -0.665 55.698 56.287 0.127 0.000 0.796 70 K CB 1.736 34.268 32.500 0.055 0.000 1.161 70 K HN 0.756 nan 8.250 nan 0.000 0.425 71 Y N 6.232 126.578 120.300 0.077 0.000 2.336 71 Y HA 0.342 4.892 4.550 -0.000 0.000 0.335 71 Y C -0.806 175.066 175.900 -0.048 0.000 1.046 71 Y CA -0.946 57.212 58.100 0.096 0.000 1.198 71 Y CB 0.648 39.236 38.460 0.215 0.000 1.182 71 Y HN 0.341 nan 8.280 nan 0.000 0.502 72 I N 9.303 129.549 120.570 -0.540 0.000 2.354 72 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 72 I C -2.606 173.078 176.117 -0.721 0.000 1.007 72 I CA -2.497 58.372 61.300 -0.718 0.000 1.167 72 I CB 1.140 38.912 38.000 -0.381 0.000 1.320 72 I HN 0.499 nan 8.210 nan 0.000 0.458 73 P HA 0.124 nan 4.420 nan 0.000 0.264 73 P C -0.476 176.724 177.300 -0.167 0.000 1.193 73 P CA 0.278 63.174 63.100 -0.341 0.000 0.763 73 P CB 0.637 32.270 31.700 -0.111 0.000 0.810 74 K N 2.711 123.055 120.400 -0.095 0.000 2.502 74 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 74 K C -0.839 175.738 176.600 -0.038 0.000 0.938 74 K CA -0.707 55.544 56.287 -0.060 0.000 0.819 74 K CB 2.820 35.309 32.500 -0.019 0.000 1.333 74 K HN 0.459 nan 8.250 nan 0.000 0.434 75 M N 1.956 121.556 119.600 -0.000 0.000 2.311 75 M HA 0.330 4.810 4.480 -0.000 0.000 0.325 75 M C -0.786 175.628 176.300 0.189 0.000 1.061 75 M CA -0.584 54.742 55.300 0.044 0.000 0.957 75 M CB 1.329 33.935 32.600 0.009 0.000 1.646 75 M HN 0.357 nan 8.290 nan 0.000 0.434 76 K N 2.337 122.810 120.400 0.122 0.000 2.295 76 K HA 0.030 4.350 4.320 -0.000 0.000 0.270 76 K C 0.754 177.401 176.600 0.077 0.000 1.011 76 K CA -0.032 56.341 56.287 0.143 0.000 0.953 76 K CB 0.846 33.385 32.500 0.066 0.000 0.956 76 K HN 0.708 nan 8.250 nan 0.000 0.477 77 Q N 2.111 121.910 119.800 -0.001 0.000 2.133 77 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 77 Q C 1.718 177.575 176.000 -0.237 0.000 0.991 77 Q CA 2.207 57.749 55.803 -0.435 0.000 0.867 77 Q CB -0.082 28.480 28.738 -0.293 0.000 0.911 77 Q HN 0.796 nan 8.270 nan 0.000 0.417 78 A N 0.613 123.378 122.820 -0.093 0.000 1.898 78 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 78 A C 1.891 179.458 177.584 -0.028 0.000 1.181 78 A CA 1.624 53.632 52.037 -0.048 0.000 0.620 78 A CB -0.682 18.305 19.000 -0.020 0.000 0.819 78 A HN 0.661 nan 8.150 nan 0.000 0.442 79 E N -0.025 120.161 120.200 -0.023 0.000 2.047 79 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 79 E C 2.138 178.739 176.600 0.001 0.000 0.987 79 E CA 1.055 57.450 56.400 -0.009 0.000 0.799 79 E CB -0.303 29.384 29.700 -0.022 0.000 0.752 79 E HN 0.497 nan 8.360 nan 0.000 0.449 80 A N 1.301 124.096 122.820 -0.042 0.000 1.892 80 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 80 A C 1.995 179.558 177.584 -0.035 0.000 1.188 80 A CA 1.970 53.973 52.037 -0.057 0.000 0.631 80 A CB -0.693 18.228 19.000 -0.132 0.000 0.822 80 A HN 0.397 nan 8.150 nan 0.000 0.447 81 E N -0.930 119.298 120.200 0.046 0.000 2.077 81 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 81 E C 2.122 178.752 176.600 0.051 0.000 0.989 81 E CA 1.269 57.755 56.400 0.142 0.000 0.800 81 E CB -0.171 29.584 29.700 0.092 0.000 0.746 81 E HN 0.828 nan 8.360 nan 0.000 0.452 82 E N 0.253 120.473 120.200 0.032 0.000 2.077 82 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 82 E C 1.877 178.492 176.600 0.025 0.000 0.989 82 E CA 0.934 57.349 56.400 0.026 0.000 0.800 82 E CB -0.121 29.599 29.700 0.033 0.000 0.746 82 E HN 0.193 nan 8.360 nan 0.000 0.452 83 F N 0.560 120.451 119.950 -0.099 0.000 2.146 83 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 83 F C 1.938 177.650 175.800 -0.148 0.000 1.096 83 F CA 1.111 59.039 58.000 -0.120 0.000 1.275 83 F CB -0.383 38.529 39.000 -0.147 0.000 1.008 83 F HN -0.113 nan 8.300 nan 0.000 0.480 84 V N 0.815 120.507 119.914 -0.371 0.000 2.358 84 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 84 V C 2.474 178.385 176.094 -0.304 0.000 1.047 84 V CA 2.181 64.194 62.300 -0.478 0.000 1.035 84 V CB -0.900 30.610 31.823 -0.523 0.000 0.658 84 V HN 0.493 nan 8.190 nan 0.000 0.452 85 Q N -0.103 119.601 119.800 -0.160 0.000 2.061 85 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 85 Q C 2.239 178.157 176.000 -0.138 0.000 0.984 85 Q CA 2.606 58.352 55.803 -0.095 0.000 0.846 85 Q CB -0.276 28.440 28.738 -0.036 0.000 0.902 85 Q HN 0.638 nan 8.270 nan 0.000 0.421 86 T N 1.475 115.923 114.554 -0.176 0.000 2.746 86 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 86 T C 1.705 176.271 174.700 -0.223 0.000 1.039 86 T CA 1.225 63.226 62.100 -0.165 0.000 1.142 86 T CB -0.278 68.511 68.868 -0.131 0.000 0.866 86 T HN 0.229 nan 8.240 nan 0.000 0.444 87 L N 1.352 122.340 121.223 -0.391 0.000 2.056 87 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 87 L C 2.562 179.301 176.870 -0.218 0.000 1.078 87 L CA 1.878 56.495 54.840 -0.372 0.000 0.749 87 L CB -1.170 40.521 42.059 -0.612 0.000 0.901 87 L HN 0.291 nan 8.230 nan 0.000 0.433 88 G N -1.589 107.096 108.800 -0.190 0.000 2.418 88 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 88 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 88 G C 1.458 176.312 174.900 -0.076 0.000 1.158 88 G CA 0.705 45.740 45.100 -0.107 0.000 0.771 88 G HN 0.514 nan 8.290 nan 0.000 0.545 89 Q N 0.543 120.296 119.800 -0.078 0.000 2.096 89 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 89 Q C 2.950 178.922 176.000 -0.047 0.000 0.982 89 Q CA 1.798 57.570 55.803 -0.053 0.000 0.850 89 Q CB -0.202 28.506 28.738 -0.049 0.000 0.901 89 Q HN 0.629 nan 8.270 nan 0.000 0.422 90 S N 0.134 115.798 115.700 -0.061 0.000 2.453 90 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 90 S C 1.866 176.445 174.600 -0.034 0.000 1.005 90 S CA 0.474 58.648 58.200 -0.043 0.000 0.949 90 S CB -0.177 62.994 63.200 -0.048 0.000 0.774 90 S HN 0.299 nan 8.310 nan 0.000 0.510 91 L N 0.956 122.149 121.223 -0.050 0.000 2.217 91 L HA 0.149 4.489 4.340 -0.000 0.000 0.211 91 L C 2.485 179.339 176.870 -0.027 0.000 1.107 91 L CA 0.945 55.761 54.840 -0.041 0.000 0.783 91 L CB -0.764 41.259 42.059 -0.059 0.000 0.919 91 L HN 0.481 nan 8.230 nan 0.000 0.442 92 A N 0.421 123.225 122.820 -0.026 0.000 2.233 92 A HA -0.048 4.272 4.320 -0.000 0.000 0.230 92 A C 0.439 178.017 177.584 -0.011 0.000 1.347 92 A CA 0.140 52.167 52.037 -0.017 0.000 1.087 92 A CB -1.007 17.983 19.000 -0.016 0.000 0.871 92 A HN 0.335 nan 8.150 nan 0.000 0.519 93 N N 0.134 118.830 118.700 -0.007 0.000 2.419 93 N HA 0.321 5.061 4.740 -0.000 0.000 0.277 93 N C -2.258 173.251 175.510 -0.002 0.000 1.006 93 N CA -2.237 50.810 53.050 -0.004 0.000 0.923 93 N CB 1.834 40.321 38.487 0.001 0.000 1.140 93 N HN -0.127 nan 8.380 nan 0.000 0.488 94 P HA -0.073 nan 4.420 nan 0.000 0.218 94 P C 0.463 177.757 177.300 -0.009 0.000 1.148 94 P CA 1.212 64.309 63.100 -0.005 0.000 0.822 94 P CB 0.433 32.129 31.700 -0.006 0.000 0.784 95 E N -0.653 119.537 120.200 -0.016 0.000 2.268 95 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 95 E C 1.633 178.209 176.600 -0.040 0.000 0.995 95 E CA 0.613 56.992 56.400 -0.035 0.000 0.836 95 E CB -0.239 29.436 29.700 -0.042 0.000 0.763 95 E HN 0.263 nan 8.360 nan 0.000 0.491 96 R N 0.223 120.724 120.500 0.002 0.000 2.313 96 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 96 R C 0.127 176.458 176.300 0.051 0.000 0.958 96 R CA 0.002 56.135 56.100 0.055 0.000 1.047 96 R CB 0.023 30.380 30.300 0.094 0.000 0.955 96 R HN 0.128 nan 8.270 nan 0.000 0.481 97 I N 1.982 122.563 120.570 0.019 0.000 2.556 97 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 97 I C 0.144 176.285 176.117 0.041 0.000 1.114 97 I CA 0.169 61.485 61.300 0.028 0.000 1.418 97 I CB 0.581 38.592 38.000 0.018 0.000 1.394 97 I HN -0.072 nan 8.210 nan 0.000 0.552 98 L N 7.544 128.814 121.223 0.077 0.000 2.319 98 L HA 0.554 4.894 4.340 -0.000 0.000 0.267 98 L C -2.320 174.619 176.870 0.114 0.000 1.011 98 L CA -2.139 52.756 54.840 0.093 0.000 0.818 98 L CB 1.405 43.544 42.059 0.133 0.000 1.316 98 L HN 0.298 nan 8.230 nan 0.000 0.432 99 P HA 0.090 nan 4.420 nan 0.000 0.266 99 P C 0.548 177.956 177.300 0.180 0.000 1.195 99 P CA 0.610 63.768 63.100 0.096 0.000 0.768 99 P CB 0.557 32.288 31.700 0.052 0.000 0.838 100 G N 1.871 110.782 108.800 0.185 0.000 2.141 100 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.242 100 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.242 100 G C 0.749 175.831 174.900 0.303 0.000 0.982 100 G CA 0.267 45.529 45.100 0.270 0.000 0.662 100 G HN 1.069 nan 8.290 nan 0.000 0.527 101 G N -1.906 107.017 108.800 0.205 0.000 2.160 101 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 101 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 101 G C 0.235 175.170 174.900 0.057 0.000 1.022 101 G CA 0.792 45.956 45.100 0.107 0.000 0.741 101 G HN 1.282 nan 8.290 nan 0.000 0.508 102 Y N -1.324 119.030 120.300 0.090 0.000 2.432 102 Y HA 0.622 5.172 4.550 -0.000 0.000 0.322 102 Y C 0.751 176.580 175.900 -0.118 0.000 1.246 102 Y CA -0.876 57.233 58.100 0.014 0.000 1.268 102 Y CB 1.799 40.308 38.460 0.081 0.000 1.276 102 Y HN 0.093 nan 8.280 nan 0.000 0.499 103 V N 1.788 121.603 119.914 -0.165 0.000 2.540 103 V HA 0.143 4.263 4.120 -0.000 0.000 0.302 103 V C -1.180 174.886 176.094 -0.046 0.000 1.035 103 V CA -1.303 60.912 62.300 -0.141 0.000 0.873 103 V CB 1.447 33.093 31.823 -0.295 0.000 0.992 103 V HN 0.587 nan 8.190 nan 0.000 0.428 104 Y N 4.847 125.105 120.300 -0.071 0.000 2.605 104 Y HA 0.275 4.825 4.550 -0.000 0.000 0.336 104 Y C 0.724 176.594 175.900 -0.051 0.000 1.111 104 Y CA 0.203 58.277 58.100 -0.042 0.000 1.422 104 Y CB 0.474 38.919 38.460 -0.026 0.000 1.193 104 Y HN 0.590 nan 8.280 nan 0.000 0.526 105 L N 3.953 124.911 121.223 -0.441 0.000 2.817 105 L HA 0.033 4.373 4.340 -0.000 0.000 0.248 105 L C 1.750 178.366 176.870 -0.423 0.000 1.133 105 L CA 0.237 54.882 54.840 -0.325 0.000 0.935 105 L CB 0.142 42.097 42.059 -0.173 0.000 1.266 105 L HN 0.573 nan 8.230 nan 0.000 0.535 106 T N 0.542 114.631 114.554 -0.774 0.000 2.665 106 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 106 T C 1.550 176.083 174.700 -0.278 0.000 1.035 106 T CA 2.076 63.876 62.100 -0.500 0.000 1.151 106 T CB -0.249 68.302 68.868 -0.529 0.000 0.862 106 T HN 0.531 nan 8.240 nan 0.000 0.438 107 D N 1.328 121.573 120.400 -0.259 0.000 2.117 107 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 107 D C 2.071 178.349 176.300 -0.037 0.000 0.987 107 D CA 0.999 54.979 54.000 -0.034 0.000 0.829 107 D CB -0.793 40.063 40.800 0.093 0.000 0.961 107 D HN 0.404 nan 8.370 nan 0.000 0.460 108 I N 0.235 120.764 120.570 -0.067 0.000 2.252 108 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 108 I C 2.453 178.562 176.117 -0.014 0.000 1.102 108 I CA 0.694 61.975 61.300 -0.032 0.000 1.385 108 I CB -0.107 37.864 38.000 -0.049 0.000 1.064 108 I HN -0.045 nan 8.210 nan 0.000 0.414 109 L N 0.109 121.309 121.223 -0.039 0.000 2.465 109 L HA -0.019 4.321 4.340 -0.000 0.000 0.224 109 L C 2.231 179.107 176.870 0.010 0.000 1.145 109 L CA 0.745 55.583 54.840 -0.005 0.000 0.834 109 L CB -0.605 41.442 42.059 -0.020 0.000 0.944 109 L HN 0.289 nan 8.230 nan 0.000 0.451 110 G N -0.547 108.252 108.800 -0.002 0.000 2.838 110 G HA2 0.004 3.964 3.960 -0.000 0.000 0.210 110 G HA3 0.004 3.964 3.960 -0.000 0.000 0.210 110 G C 0.633 175.548 174.900 0.025 0.000 1.153 110 G CA -0.255 44.851 45.100 0.010 0.000 0.778 110 G HN 0.166 nan 8.290 nan 0.000 0.539 111 K N 1.286 121.705 120.400 0.032 0.000 2.227 111 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 111 K C -1.559 175.073 176.600 0.054 0.000 1.041 111 K CA -1.787 54.525 56.287 0.041 0.000 0.905 111 K CB 2.318 34.844 32.500 0.043 0.000 1.068 111 K HN -0.074 nan 8.250 nan 0.000 0.470 112 P HA -0.211 nan 4.420 nan 0.000 0.216 112 P C 1.240 178.573 177.300 0.055 0.000 1.153 112 P CA 1.403 64.537 63.100 0.058 0.000 0.848 112 P CB 0.180 31.907 31.700 0.045 0.000 0.787 113 S N -0.329 115.399 115.700 0.047 0.000 2.368 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 113 S C 2.168 176.795 174.600 0.044 0.000 1.030 113 S CA 1.399 59.622 58.200 0.038 0.000 0.999 113 S CB -1.785 61.439 63.200 0.040 0.000 0.844 113 S HN -0.035 nan 8.310 nan 0.000 0.459 114 V N 2.241 122.208 119.914 0.089 0.000 2.295 114 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 114 V C 2.625 178.789 176.094 0.117 0.000 1.049 114 V CA 1.806 64.201 62.300 0.160 0.000 1.024 114 V CB -0.869 31.042 31.823 0.147 0.000 0.648 114 V HN 0.444 nan 8.190 nan 0.000 0.447 115 L N 0.754 122.032 121.223 0.090 0.000 2.042 115 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 115 L C 2.789 179.703 176.870 0.072 0.000 1.076 115 L CA 2.056 56.951 54.840 0.093 0.000 0.749 115 L CB -0.720 41.408 42.059 0.116 0.000 0.893 115 L HN 0.592 nan 8.230 nan 0.000 0.432 116 S N -0.601 115.140 115.700 0.069 0.000 2.382 116 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 116 S C 1.962 176.535 174.600 -0.045 0.000 1.027 116 S CA 0.767 59.042 58.200 0.126 0.000 0.991 116 S CB -0.235 63.043 63.200 0.130 0.000 0.823 116 S HN 0.319 nan 8.310 nan 0.000 0.469 117 K N 1.023 121.271 120.400 -0.254 0.000 2.057 117 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 117 K C 2.313 178.570 176.600 -0.572 0.000 1.050 117 K CA 1.242 57.154 56.287 -0.626 0.000 0.935 117 K CB -0.944 30.753 32.500 -1.337 0.000 0.715 117 K HN 0.381 nan 8.250 nan 0.000 0.439 118 V N 1.180 120.904 119.914 -0.316 0.000 2.295 118 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 118 V C 2.543 178.468 176.094 -0.281 0.000 1.049 118 V CA 2.229 64.381 62.300 -0.247 0.000 1.024 118 V CB -1.234 30.541 31.823 -0.080 0.000 0.648 118 V HN 0.442 nan 8.190 nan 0.000 0.447 119 G N -0.457 108.310 108.800 -0.056 0.000 2.476 119 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 119 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 119 G C 1.662 176.494 174.900 -0.113 0.000 1.164 119 G CA 1.268 46.429 45.100 0.102 0.000 0.768 119 G HN 0.500 nan 8.290 nan 0.000 0.560 120 K N -0.176 119.914 120.400 -0.516 0.000 2.057 120 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 120 K C 2.456 178.804 176.600 -0.419 0.000 1.050 120 K CA 0.771 56.521 56.287 -0.895 0.000 0.935 120 K CB -0.278 31.639 32.500 -0.972 0.000 0.715 120 K HN 0.332 nan 8.250 nan 0.000 0.439 121 L N 0.353 121.369 121.223 -0.344 0.000 2.012 121 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 121 L C 2.156 178.953 176.870 -0.122 0.000 1.073 121 L CA 1.493 56.196 54.840 -0.228 0.000 0.748 121 L CB -0.294 41.591 42.059 -0.289 0.000 0.891 121 L HN 0.275 nan 8.230 nan 0.000 0.431 122 F N -0.416 119.499 119.950 -0.058 0.000 2.095 122 F HA -0.293 4.234 4.527 0.000 0.000 0.298 122 F C 2.611 178.452 175.800 0.068 0.000 1.104 122 F CA 0.737 58.764 58.000 0.045 0.000 1.232 122 F CB -0.377 38.696 39.000 0.122 0.000 0.987 122 F HN 0.196 nan 8.300 nan 0.000 0.475 123 A N -1.149 121.776 122.820 0.175 0.000 1.969 123 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 123 A C 2.210 179.815 177.584 0.035 0.000 1.169 123 A CA 1.803 53.902 52.037 0.103 0.000 0.635 123 A CB -0.922 18.116 19.000 0.063 0.000 0.810 123 A HN 0.336 nan 8.150 nan 0.000 0.445 124 S N -0.713 114.951 115.700 -0.060 0.000 2.355 124 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 124 S C 1.916 176.409 174.600 -0.178 0.000 1.031 124 S CA 1.589 59.725 58.200 -0.107 0.000 0.993 124 S CB -0.398 62.729 63.200 -0.121 0.000 0.859 124 S HN 0.286 nan 8.310 nan 0.000 0.453 125 V N 0.710 120.463 119.914 -0.269 0.000 2.358 125 V HA -0.051 4.069 4.120 -0.000 0.000 0.246 125 V C 1.496 177.324 176.094 -0.443 0.000 1.047 125 V CA 1.518 63.530 62.300 -0.480 0.000 1.035 125 V CB -0.676 30.729 31.823 -0.698 0.000 0.658 125 V HN 0.536 nan 8.190 nan 0.000 0.452 126 F N 0.011 119.953 119.950 -0.013 0.000 2.645 126 F HA 0.429 4.956 4.527 0.000 0.000 0.300 126 F C 1.875 177.668 175.800 -0.011 0.000 1.115 126 F CA 0.160 58.155 58.000 -0.009 0.000 1.355 126 F CB -0.919 38.059 39.000 -0.036 0.000 1.026 126 F HN 0.035 nan 8.300 nan 0.000 0.536 127 A N -0.024 122.862 122.820 0.109 0.000 2.024 127 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 127 A C 1.939 179.619 177.584 0.160 0.000 1.164 127 A CA 1.712 53.842 52.037 0.154 0.000 0.643 127 A CB -0.330 18.743 19.000 0.121 0.000 0.806 127 A HN 0.341 nan 8.150 nan 0.000 0.451 128 E N -0.572 119.690 120.200 0.103 0.000 2.472 128 E HA 0.082 4.431 4.350 -0.000 0.000 0.196 128 E C 0.524 177.174 176.600 0.084 0.000 1.033 128 E CA -0.168 56.283 56.400 0.084 0.000 0.886 128 E CB 0.256 29.985 29.700 0.048 0.000 0.944 128 E HN 0.418 nan 8.360 nan 0.000 0.492 129 R N 1.051 121.615 120.500 0.108 0.000 2.679 129 R HA 0.191 4.531 4.340 -0.000 0.000 0.269 129 R C -0.097 176.231 176.300 0.047 0.000 1.076 129 R CA -0.128 56.025 56.100 0.089 0.000 1.160 129 R CB 0.287 30.662 30.300 0.126 0.000 1.054 129 R HN 0.001 nan 8.270 nan 0.000 0.507 130 E N 1.422 121.637 120.200 0.025 0.000 2.152 130 E HA 0.258 4.607 4.350 -0.000 0.000 0.285 130 E C -0.649 175.937 176.600 -0.024 0.000 1.043 130 E CA 0.084 56.487 56.400 0.004 0.000 0.839 130 E CB 0.489 30.192 29.700 0.005 0.000 1.069 130 E HN 0.307 nan 8.360 nan 0.000 0.399 131 I N 3.451 123.993 120.570 -0.047 0.000 2.466 131 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 131 I C 0.145 176.213 176.117 -0.081 0.000 1.026 131 I CA -0.458 60.793 61.300 -0.082 0.000 1.078 131 I CB 1.989 39.921 38.000 -0.114 0.000 1.249 131 I HN 0.490 nan 8.210 nan 0.000 0.429 132 D N 4.113 124.464 120.400 -0.082 0.000 2.338 132 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 132 D C 0.078 176.326 176.300 -0.087 0.000 0.997 132 D CA 0.982 54.938 54.000 -0.073 0.000 0.880 132 D CB 1.458 42.220 40.800 -0.063 0.000 0.980 132 D HN 0.132 nan 8.370 nan 0.000 0.509 133 V N 0.726 120.576 119.914 -0.108 0.000 3.000 133 V HA 0.197 4.317 4.120 -0.000 0.000 0.300 133 V C -1.150 174.863 176.094 -0.135 0.000 1.251 133 V CA -0.798 61.434 62.300 -0.113 0.000 0.972 133 V CB 3.028 34.778 31.823 -0.122 0.000 1.065 133 V HN -0.273 nan 8.190 nan 0.000 0.431 134 V N 5.704 125.542 119.914 -0.125 0.000 2.435 134 V HA 0.602 4.722 4.120 -0.000 0.000 0.290 134 V C -0.026 175.991 176.094 -0.129 0.000 1.030 134 V CA -0.357 61.858 62.300 -0.142 0.000 0.881 134 V CB 1.563 33.315 31.823 -0.120 0.000 0.983 134 V HN 0.855 nan 8.190 nan 0.000 0.445 135 M N 4.450 123.960 119.600 -0.151 0.000 2.464 135 M HA 0.722 5.202 4.480 -0.000 0.000 0.308 135 M C -0.763 175.462 176.300 -0.126 0.000 1.127 135 M CA 0.096 55.315 55.300 -0.135 0.000 0.913 135 M CB 2.300 34.807 32.600 -0.156 0.000 1.689 135 M HN 0.742 nan 8.290 nan 0.000 0.445 136 T N 1.995 116.491 114.554 -0.096 0.000 2.754 136 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 136 T C -2.035 172.621 174.700 -0.073 0.000 1.205 136 T CA -0.524 61.526 62.100 -0.084 0.000 1.009 136 T CB 1.929 70.765 68.868 -0.053 0.000 1.368 136 T HN 0.662 nan 8.240 nan 0.000 0.509 137 V N 1.711 121.587 119.914 -0.064 0.000 2.581 137 V HA 0.854 4.974 4.120 -0.000 0.000 0.303 137 V C 0.349 176.433 176.094 -0.015 0.000 1.041 137 V CA -0.348 61.921 62.300 -0.052 0.000 0.907 137 V CB 1.004 32.775 31.823 -0.086 0.000 0.994 137 V HN 1.232 nan 8.190 nan 0.000 0.442 138 A N 4.372 127.190 122.820 -0.003 0.000 2.531 138 A HA 0.420 4.740 4.320 -0.000 0.000 0.236 138 A C 0.946 178.545 177.584 0.026 0.000 1.062 138 A CA 0.903 52.946 52.037 0.011 0.000 0.760 138 A CB 0.319 19.326 19.000 0.012 0.000 0.995 138 A HN 1.048 nan 8.150 nan 0.000 0.501 139 T N 1.127 115.698 114.554 0.029 0.000 3.019 139 T HA 0.066 4.416 4.350 -0.000 0.000 0.247 139 T C 1.785 176.499 174.700 0.023 0.000 0.992 139 T CA 0.603 62.715 62.100 0.020 0.000 1.036 139 T CB 0.003 68.881 68.868 0.016 0.000 1.063 139 T HN 0.623 nan 8.240 nan 0.000 0.476 140 K N 1.318 121.738 120.400 0.034 0.000 2.148 140 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 140 K C 2.136 178.766 176.600 0.049 0.000 1.050 140 K CA 0.966 57.275 56.287 0.037 0.000 0.942 140 K CB -0.394 32.135 32.500 0.048 0.000 0.724 140 K HN 0.303 nan 8.250 nan 0.000 0.446 141 G N 0.486 109.316 108.800 0.050 0.000 2.509 141 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 141 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 141 G C 1.366 176.298 174.900 0.053 0.000 1.124 141 G CA 0.411 45.542 45.100 0.051 0.000 0.776 141 G HN 0.181 nan 8.290 nan 0.000 0.547 142 I N 1.356 121.952 120.570 0.043 0.000 2.127 142 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 142 I C -0.042 176.132 176.117 0.095 0.000 1.075 142 I CA 1.101 62.430 61.300 0.048 0.000 1.334 142 I CB -1.033 36.979 38.000 0.020 0.000 1.040 142 I HN 0.122 nan 8.210 nan 0.000 0.405 143 P HA -0.176 nan 4.420 nan 0.000 0.216 143 P C 1.803 179.222 177.300 0.198 0.000 1.153 143 P CA 1.267 64.454 63.100 0.144 0.000 0.858 143 P CB 0.038 31.794 31.700 0.094 0.000 0.789 144 L N -0.776 120.545 121.223 0.162 0.000 2.056 144 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 144 L C 2.400 179.376 176.870 0.176 0.000 1.078 144 L CA 1.841 56.801 54.840 0.199 0.000 0.749 144 L CB -1.988 40.207 42.059 0.227 0.000 0.901 144 L HN -0.094 nan 8.230 nan 0.000 0.433 145 A N -1.579 121.310 122.820 0.114 0.000 1.898 145 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 145 A C 2.317 179.946 177.584 0.076 0.000 1.181 145 A CA 1.573 53.641 52.037 0.051 0.000 0.620 145 A CB -0.989 18.019 19.000 0.013 0.000 0.819 145 A HN 0.506 nan 8.150 nan 0.000 0.442 146 Y N 0.735 121.045 120.300 0.016 0.000 2.181 146 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 146 Y C 2.525 178.443 175.900 0.030 0.000 1.146 146 Y CA 1.219 59.323 58.100 0.007 0.000 1.164 146 Y CB -0.568 37.890 38.460 -0.003 0.000 0.982 146 Y HN 0.292 nan 8.280 nan 0.000 0.515 147 A N 1.063 123.809 122.820 -0.124 0.000 1.883 147 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 147 A C 2.471 180.048 177.584 -0.011 0.000 1.186 147 A CA 2.240 54.189 52.037 -0.146 0.000 0.624 147 A CB -1.622 17.445 19.000 0.111 0.000 0.822 147 A HN 0.676 nan 8.150 nan 0.000 0.444 148 A N -0.232 122.646 122.820 0.095 0.000 1.902 148 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 148 A C 2.510 180.114 177.584 0.034 0.000 1.181 148 A CA 2.180 54.307 52.037 0.150 0.000 0.623 148 A CB -1.055 18.040 19.000 0.158 0.000 0.818 148 A HN 1.131 nan 8.150 nan 0.000 0.443 149 A N 0.311 123.088 122.820 -0.072 0.000 1.972 149 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 149 A C 2.478 179.958 177.584 -0.173 0.000 1.169 149 A CA 2.291 54.260 52.037 -0.114 0.000 0.635 149 A CB -0.897 18.047 19.000 -0.094 0.000 0.810 149 A HN 0.994 nan 8.150 nan 0.000 0.446 150 S N -1.553 113.951 115.700 -0.328 0.000 2.406 150 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 150 S C 1.836 176.248 174.600 -0.313 0.000 1.020 150 S CA 1.262 59.219 58.200 -0.405 0.000 0.965 150 S CB -0.792 61.996 63.200 -0.687 0.000 0.798 150 S HN 0.590 nan 8.310 nan 0.000 0.488 151 Y N 0.741 120.960 120.300 -0.134 0.000 2.286 151 Y HA 0.217 4.767 4.550 -0.000 0.000 0.293 151 Y C 2.074 177.948 175.900 -0.043 0.000 1.124 151 Y CA 0.375 58.441 58.100 -0.058 0.000 1.178 151 Y CB -0.078 38.356 38.460 -0.043 0.000 1.010 151 Y HN 0.247 nan 8.280 nan 0.000 0.536 152 L N 0.279 121.504 121.223 0.004 0.000 2.492 152 L HA -0.044 4.296 4.340 -0.000 0.000 0.223 152 L C 0.803 177.560 176.870 -0.189 0.000 1.132 152 L CA 0.816 55.509 54.840 -0.246 0.000 0.850 152 L CB -1.513 40.405 42.059 -0.235 0.000 0.966 152 L HN 0.417 nan 8.230 nan 0.000 0.454 153 N N 0.620 119.270 118.700 -0.084 0.000 2.738 153 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 153 N C -0.365 175.106 175.510 -0.066 0.000 1.047 153 N CA 0.609 53.624 53.050 -0.058 0.000 0.707 153 N CB -0.583 37.909 38.487 0.008 0.000 0.937 153 N HN 0.197 nan 8.380 nan 0.000 0.545 154 V N -2.660 117.203 119.914 -0.084 0.000 3.074 154 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 154 V C -2.349 173.708 176.094 -0.061 0.000 1.117 154 V CA -1.800 60.456 62.300 -0.073 0.000 1.014 154 V CB 1.538 33.306 31.823 -0.093 0.000 1.057 154 V HN -0.084 nan 8.190 nan 0.000 0.438 155 P HA 0.219 nan 4.420 nan 0.000 0.267 155 P C -0.646 176.629 177.300 -0.043 0.000 1.200 155 P CA 0.125 63.202 63.100 -0.038 0.000 0.772 155 P CB 0.752 32.426 31.700 -0.044 0.000 0.855 156 V N 3.917 123.823 119.914 -0.015 0.000 2.472 156 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 156 V C -0.649 175.426 176.094 -0.033 0.000 1.037 156 V CA -0.615 61.676 62.300 -0.016 0.000 0.908 156 V CB 1.647 33.496 31.823 0.044 0.000 0.985 156 V HN 0.170 nan 8.190 nan 0.000 0.454 157 V N 7.950 127.827 119.914 -0.061 0.000 2.495 157 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 157 V C -0.247 175.805 176.094 -0.070 0.000 1.031 157 V CA -0.447 61.806 62.300 -0.078 0.000 0.871 157 V CB 1.789 33.536 31.823 -0.126 0.000 0.988 157 V HN 0.762 nan 8.190 nan 0.000 0.432 158 I N 5.134 125.672 120.570 -0.054 0.000 2.382 158 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 158 I C -0.230 175.863 176.117 -0.041 0.000 1.002 158 I CA -0.729 60.546 61.300 -0.042 0.000 1.135 158 I CB 1.921 39.907 38.000 -0.024 0.000 1.288 158 I HN 0.257 nan 8.210 nan 0.000 0.448 159 V N 6.892 126.777 119.914 -0.049 0.000 2.583 159 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 159 V C 0.493 176.579 176.094 -0.014 0.000 1.051 159 V CA -0.553 61.725 62.300 -0.037 0.000 1.010 159 V CB 0.864 32.649 31.823 -0.064 0.000 0.988 159 V HN 0.591 nan 8.190 nan 0.000 0.478 160 R N 3.668 124.173 120.500 0.008 0.000 2.573 160 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 160 R C 0.417 176.745 176.300 0.047 0.000 1.009 160 R CA -0.628 55.486 56.100 0.023 0.000 1.059 160 R CB 0.835 31.149 30.300 0.024 0.000 1.112 160 R HN 0.568 nan 8.270 nan 0.000 0.517 161 K N 0.413 120.847 120.400 0.056 0.000 2.372 161 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 161 K C -0.233 176.405 176.600 0.065 0.000 1.022 161 K CA 0.090 56.429 56.287 0.087 0.000 1.125 161 K CB 0.614 33.169 32.500 0.092 0.000 0.855 161 K HN 0.474 nan 8.250 nan 0.000 0.524 168 G N 1.019 109.829 108.800 0.016 0.000 2.582 168 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.222 168 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.222 168 G C -0.271 174.638 174.900 0.016 0.000 1.311 168 G CA -0.184 44.925 45.100 0.015 0.000 0.915 168 G HN 0.516 nan 8.290 nan 0.000 0.528 169 S N -0.690 115.017 115.700 0.011 0.000 2.558 169 S HA 0.502 4.972 4.470 -0.000 0.000 0.287 169 S C 0.431 175.037 174.600 0.011 0.000 1.321 169 S CA 1.438 59.639 58.200 0.003 0.000 1.048 169 S CB 0.062 63.257 63.200 -0.009 0.000 0.844 169 S HN 1.226 nan 8.310 nan 0.000 0.512 170 T N 3.786 118.339 114.554 -0.001 0.000 2.916 170 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 170 T C -1.068 173.619 174.700 -0.022 0.000 1.031 170 T CA -0.512 61.597 62.100 0.014 0.000 0.993 170 T CB 1.425 70.307 68.868 0.024 0.000 1.045 170 T HN 0.437 nan 8.240 nan 0.000 0.454 171 V N 2.801 122.705 119.914 -0.016 0.000 2.427 171 V HA 0.674 4.794 4.120 -0.000 0.000 0.286 171 V C 0.060 176.165 176.094 0.018 0.000 1.034 171 V CA -0.421 61.836 62.300 -0.072 0.000 0.893 171 V CB 1.771 33.435 31.823 -0.265 0.000 0.982 171 V HN 0.927 nan 8.190 nan 0.000 0.452 172 S N 4.913 120.616 115.700 0.005 0.000 2.542 172 S HA 0.779 5.249 4.470 -0.000 0.000 0.293 172 S C -1.051 173.573 174.600 0.040 0.000 1.089 172 S CA -0.476 57.745 58.200 0.035 0.000 0.961 172 S CB 1.573 64.790 63.200 0.028 0.000 1.062 172 S HN 0.459 nan 8.310 nan 0.000 0.483 173 I N 3.243 123.856 120.570 0.072 0.000 2.610 173 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 173 I C -0.937 175.271 176.117 0.152 0.000 1.163 173 I CA -0.749 60.601 61.300 0.084 0.000 1.044 173 I CB 2.020 40.061 38.000 0.068 0.000 1.251 173 I HN 0.508 nan 8.210 nan 0.000 0.424 174 N N 6.240 125.014 118.700 0.124 0.000 2.530 174 N HA 0.530 5.270 4.740 -0.000 0.000 0.277 174 N C -0.802 174.838 175.510 0.216 0.000 1.168 174 N CA 0.062 53.190 53.050 0.129 0.000 0.979 174 N CB 1.076 39.589 38.487 0.044 0.000 1.141 174 N HN 0.557 nan 8.380 nan 0.000 0.459 175 Y N -2.560 117.741 120.300 0.002 0.000 2.689 175 Y HA 0.615 5.165 4.550 -0.000 0.000 0.333 175 Y C -1.227 174.673 175.900 0.001 0.000 1.208 175 Y CA -1.437 56.663 58.100 -0.000 0.000 1.055 175 Y CB 0.645 39.104 38.460 -0.002 0.000 1.304 175 Y HN 0.214 nan 8.280 nan 0.000 0.455 176 V N 0.523 120.423 119.914 -0.024 0.000 2.540 176 V HA 0.877 4.997 4.120 -0.000 0.000 0.302 176 V C -0.366 175.756 176.094 0.046 0.000 1.035 176 V CA -0.230 62.005 62.300 -0.108 0.000 0.873 176 V CB 0.832 32.632 31.823 -0.038 0.000 0.992 176 V HN 1.186 nan 8.190 nan 0.000 0.428 177 S N 2.906 118.608 115.700 0.003 0.000 2.638 177 S HA 0.683 5.153 4.470 -0.000 0.000 0.298 177 S C 1.210 175.866 174.600 0.094 0.000 1.111 177 S CA -0.067 58.205 58.200 0.120 0.000 1.027 177 S CB 1.445 64.755 63.200 0.183 0.000 1.064 177 S HN 1.532 nan 8.310 nan 0.000 0.525 178 G N 0.734 109.618 108.800 0.141 0.000 2.498 178 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 178 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 178 G C 1.329 176.388 174.900 0.266 0.000 1.119 178 G CA 0.807 46.017 45.100 0.182 0.000 0.766 178 G HN 1.018 nan 8.290 nan 0.000 0.552 179 S N -0.556 115.279 115.700 0.225 0.000 2.522 179 S HA 0.241 4.711 4.470 -0.000 0.000 0.227 179 S C 0.796 175.399 174.600 0.006 0.000 0.986 179 S CA 0.594 58.815 58.200 0.034 0.000 0.929 179 S CB -0.141 62.974 63.200 -0.142 0.000 0.769 179 S HN 0.952 nan 8.310 nan 0.000 0.529 180 S N 0.832 116.545 115.700 0.022 0.000 2.579 180 S HA 0.283 4.753 4.470 -0.000 0.000 0.290 180 S C -0.120 174.472 174.600 -0.013 0.000 1.123 180 S CA -0.866 57.331 58.200 -0.004 0.000 0.894 180 S CB 0.262 63.445 63.200 -0.029 0.000 1.095 180 S HN 0.260 nan 8.310 nan 0.000 0.450 181 N N 1.808 120.503 118.700 -0.009 0.000 2.609 181 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 181 N C 0.627 176.113 175.510 -0.039 0.000 1.157 181 N CA -0.113 52.928 53.050 -0.016 0.000 0.918 181 N CB -0.094 38.390 38.487 -0.005 0.000 0.978 181 N HN 0.635 nan 8.380 nan 0.000 0.448 182 R N 1.350 121.819 120.500 -0.051 0.000 2.590 182 R HA 0.178 4.518 4.340 -0.000 0.000 0.274 182 R C -0.175 176.056 176.300 -0.114 0.000 1.061 182 R CA -0.238 55.821 56.100 -0.069 0.000 1.081 182 R CB 0.552 30.814 30.300 -0.064 0.000 0.984 182 R HN 0.030 nan 8.270 nan 0.000 0.448 183 I N 4.380 124.883 120.570 -0.110 0.000 2.396 183 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 183 I C 0.541 176.534 176.117 -0.208 0.000 1.056 183 I CA 0.379 61.586 61.300 -0.155 0.000 1.365 183 I CB 1.224 39.168 38.000 -0.093 0.000 1.407 183 I HN 0.513 nan 8.210 nan 0.000 0.509 184 Q N 3.922 123.481 119.800 -0.401 0.000 2.240 184 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 184 Q C -0.818 175.043 176.000 -0.232 0.000 1.018 184 Q CA -0.823 54.745 55.803 -0.392 0.000 0.898 184 Q CB 2.185 30.556 28.738 -0.612 0.000 1.301 184 Q HN 0.512 nan 8.270 nan 0.000 0.469 185 T N 1.815 116.373 114.554 0.007 0.000 2.848 185 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 185 T C -0.537 174.325 174.700 0.270 0.000 0.995 185 T CA -0.656 61.536 62.100 0.153 0.000 0.970 185 T CB 0.701 69.612 68.868 0.071 0.000 0.976 185 T HN 0.509 nan 8.240 nan 0.000 0.441 186 M N 1.461 121.236 119.600 0.291 0.000 2.508 186 M HA 0.877 5.357 4.480 -0.000 0.000 0.327 186 M C -0.449 175.904 176.300 0.088 0.000 1.160 186 M CA -0.686 54.704 55.300 0.149 0.000 0.980 186 M CB 2.022 34.609 32.600 -0.022 0.000 1.693 186 M HN 0.547 nan 8.290 nan 0.000 0.452 187 S N 2.338 118.078 115.700 0.067 0.000 2.556 187 S HA 0.884 5.354 4.470 -0.000 0.000 0.271 187 S C -1.548 173.099 174.600 0.079 0.000 1.135 187 S CA -0.847 57.397 58.200 0.074 0.000 0.858 187 S CB 2.232 65.470 63.200 0.062 0.000 1.114 187 S HN 0.914 nan 8.310 nan 0.000 0.468 188 L N 1.508 122.810 121.223 0.132 0.000 2.455 188 L HA 0.843 5.183 4.340 -0.000 0.000 0.264 188 L C -0.120 176.878 176.870 0.213 0.000 0.968 188 L CA -0.392 54.535 54.840 0.146 0.000 0.827 188 L CB 1.781 43.925 42.059 0.142 0.000 1.317 188 L HN 1.214 nan 8.230 nan 0.000 0.407 189 A N 3.592 126.498 122.820 0.144 0.000 2.462 189 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 189 A C 0.927 178.663 177.584 0.253 0.000 1.076 189 A CA 0.098 52.218 52.037 0.139 0.000 0.773 189 A CB 0.084 19.130 19.000 0.076 0.000 1.010 189 A HN 0.888 nan 8.150 nan 0.000 0.493 190 K N 1.008 121.527 120.400 0.199 0.000 2.152 190 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 190 K C 1.836 178.591 176.600 0.258 0.000 1.048 190 K CA 1.812 58.248 56.287 0.249 0.000 0.933 190 K CB -0.101 32.426 32.500 0.045 0.000 0.721 190 K HN 0.838 nan 8.250 nan 0.000 0.447 191 R N 0.043 120.625 120.500 0.137 0.000 2.299 191 R HA 0.119 4.459 4.340 -0.000 0.000 0.197 191 R C 1.449 177.782 176.300 0.055 0.000 0.971 191 R CA 0.736 56.887 56.100 0.084 0.000 1.030 191 R CB -0.026 30.303 30.300 0.048 0.000 0.932 191 R HN -0.113 nan 8.270 nan 0.000 0.477 192 S N 0.368 116.100 115.700 0.054 0.000 2.481 192 S HA 0.092 4.562 4.470 -0.000 0.000 0.231 192 S C 0.664 175.201 174.600 -0.104 0.000 0.996 192 S CA 0.671 58.855 58.200 -0.027 0.000 0.942 192 S CB -0.002 63.174 63.200 -0.040 0.000 0.768 192 S HN 0.393 nan 8.310 nan 0.000 0.520 193 M N 1.001 120.536 119.600 -0.107 0.000 2.294 193 M HA 0.238 4.718 4.480 -0.000 0.000 0.280 193 M C -1.550 174.726 176.300 -0.039 0.000 1.085 193 M CA -0.441 54.748 55.300 -0.185 0.000 0.969 193 M CB 1.474 33.787 32.600 -0.479 0.000 1.770 193 M HN -0.206 nan 8.290 nan 0.000 0.485 194 K N 2.251 122.640 120.400 -0.019 0.000 2.436 194 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 194 K C -0.429 176.205 176.600 0.058 0.000 0.999 194 K CA 0.380 56.686 56.287 0.032 0.000 0.980 194 K CB 0.755 33.259 32.500 0.006 0.000 0.919 194 K HN 0.727 nan 8.250 nan 0.000 0.484 195 T N 1.423 116.033 114.554 0.094 0.000 2.939 195 T HA 0.015 4.365 4.350 -0.000 0.000 0.312 195 T C 1.140 175.866 174.700 0.043 0.000 1.064 195 T CA 1.196 63.348 62.100 0.086 0.000 1.136 195 T CB 0.255 69.160 68.868 0.062 0.000 1.035 195 T HN 0.833 nan 8.240 nan 0.000 0.538 196 G N 2.632 111.454 108.800 0.038 0.000 2.168 196 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 196 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 196 G C 0.400 175.297 174.900 -0.005 0.000 0.977 196 G CA 0.244 45.352 45.100 0.015 0.000 0.659 196 G HN 0.849 nan 8.290 nan 0.000 0.533 197 S N 1.020 116.709 115.700 -0.018 0.000 2.560 197 S HA 0.278 4.748 4.470 -0.000 0.000 0.284 197 S C 0.495 175.063 174.600 -0.053 0.000 1.327 197 S CA -0.261 57.911 58.200 -0.046 0.000 1.055 197 S CB 0.548 63.699 63.200 -0.081 0.000 0.868 197 S HN 0.433 nan 8.310 nan 0.000 0.506 198 N N 2.206 120.872 118.700 -0.057 0.000 2.408 198 N HA 0.277 5.017 4.740 -0.000 0.000 0.257 198 N C -0.992 174.459 175.510 -0.098 0.000 1.064 198 N CA -0.142 52.869 53.050 -0.065 0.000 0.952 198 N CB 1.151 39.607 38.487 -0.051 0.000 1.093 198 N HN 0.223 nan 8.380 nan 0.000 0.490 199 V N 3.119 122.964 119.914 -0.116 0.000 2.409 199 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 199 V C -0.111 175.864 176.094 -0.198 0.000 1.020 199 V CA -0.942 61.267 62.300 -0.151 0.000 0.848 199 V CB 1.829 33.563 31.823 -0.149 0.000 0.990 199 V HN 0.419 nan 8.190 nan 0.000 0.430 200 L N 7.075 128.150 121.223 -0.246 0.000 2.260 200 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 200 L C -0.288 176.389 176.870 -0.321 0.000 1.057 200 L CA 0.370 54.990 54.840 -0.366 0.000 0.811 200 L CB 0.528 42.326 42.059 -0.435 0.000 1.184 200 L HN 0.509 nan 8.230 nan 0.000 0.429 201 I N 6.243 126.621 120.570 -0.320 0.000 2.342 201 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 201 I C -0.340 175.589 176.117 -0.313 0.000 1.010 201 I CA -0.346 60.800 61.300 -0.256 0.000 1.308 201 I CB 1.025 38.908 38.000 -0.195 0.000 1.400 201 I HN 0.431 nan 8.210 nan 0.000 0.488 202 I N 5.393 125.800 120.570 -0.271 0.000 2.569 202 I HA 0.498 4.668 4.170 -0.000 0.000 0.296 202 I C -0.558 175.464 176.117 -0.158 0.000 1.028 202 I CA -0.282 60.835 61.300 -0.305 0.000 1.082 202 I CB 1.782 39.599 38.000 -0.306 0.000 1.264 202 I HN 0.499 nan 8.210 nan 0.000 0.429 203 D N 2.311 122.649 120.400 -0.103 0.000 2.599 203 D HA 0.215 4.855 4.640 -0.000 0.000 0.252 203 D C 0.259 176.608 176.300 0.082 0.000 1.232 203 D CA -0.247 53.746 54.000 -0.012 0.000 0.819 203 D CB 2.250 43.028 40.800 -0.038 0.000 1.401 203 D HN 0.549 nan 8.370 nan 0.000 0.429 204 D N -0.020 120.451 120.400 0.117 0.000 2.137 204 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 204 D C 0.409 176.865 176.300 0.259 0.000 0.970 204 D CA 0.559 54.664 54.000 0.175 0.000 0.837 204 D CB 0.343 41.232 40.800 0.147 0.000 0.981 204 D HN 0.181 nan 8.370 nan 0.000 0.475 205 F N 0.839 120.812 119.950 0.038 0.000 2.617 205 F HA 0.426 4.953 4.527 -0.000 0.000 0.325 205 F C -1.413 174.383 175.800 -0.007 0.000 1.179 205 F CA -1.609 56.404 58.000 0.021 0.000 0.965 205 F CB 1.708 40.733 39.000 0.042 0.000 1.232 205 F HN -0.188 nan 8.300 nan 0.000 0.461 206 M N 7.428 126.774 119.600 -0.423 0.000 2.061 206 M HA 0.290 4.770 4.480 -0.000 0.000 0.346 206 M C -0.070 175.720 176.300 -0.850 0.000 1.112 206 M CA -0.179 54.806 55.300 -0.524 0.000 1.021 206 M CB 1.116 33.506 32.600 -0.350 0.000 1.530 206 M HN 0.792 nan 8.290 nan 0.000 0.437 207 K N 4.569 124.427 120.400 -0.903 0.000 2.102 207 K HA 0.338 4.658 4.320 -0.000 0.000 0.208 207 K C 1.075 177.455 176.600 -0.367 0.000 1.027 207 K CA 1.660 57.459 56.287 -0.813 0.000 0.958 207 K CB 0.130 32.175 32.500 -0.759 0.000 0.819 207 K HN 0.720 nan 8.250 nan 0.000 0.453 208 A N -1.269 121.409 122.820 -0.237 0.000 2.382 208 A HA 0.437 4.757 4.320 -0.000 0.000 0.228 208 A C 1.227 178.745 177.584 -0.109 0.000 1.217 208 A CA 0.494 52.453 52.037 -0.129 0.000 0.923 208 A CB 0.304 19.267 19.000 -0.062 0.000 0.979 208 A HN 0.636 nan 8.150 nan 0.000 0.515 209 G N -1.394 107.321 108.800 -0.141 0.000 2.195 209 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 209 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 209 G C 1.383 176.246 174.900 -0.061 0.000 0.984 209 G CA 0.700 45.724 45.100 -0.126 0.000 0.633 209 G HN 1.276 nan 8.290 nan 0.000 0.525 210 G N -0.105 108.691 108.800 -0.006 0.000 2.422 210 G HA2 0.011 3.971 3.960 -0.000 0.000 0.218 210 G HA3 0.011 3.971 3.960 -0.000 0.000 0.218 210 G C 1.634 176.586 174.900 0.087 0.000 1.146 210 G CA 2.423 47.566 45.100 0.071 0.000 0.769 210 G HN 0.631 nan 8.290 nan 0.000 0.547 211 T N 1.111 115.690 114.554 0.041 0.000 2.737 211 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 211 T C 2.385 176.960 174.700 -0.207 0.000 1.038 211 T CA 0.842 62.859 62.100 -0.137 0.000 1.144 211 T CB -0.124 68.708 68.868 -0.060 0.000 0.866 211 T HN 0.219 nan 8.240 nan 0.000 0.434 212 I N 1.421 121.906 120.570 -0.141 0.000 2.315 212 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 212 I C 2.515 178.566 176.117 -0.111 0.000 1.117 212 I CA 0.981 62.197 61.300 -0.139 0.000 1.404 212 I CB -0.313 37.601 38.000 -0.144 0.000 1.071 212 I HN 0.230 nan 8.210 nan 0.000 0.419 213 N N 1.038 119.690 118.700 -0.080 0.000 2.149 213 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 213 N C 1.909 177.390 175.510 -0.048 0.000 1.019 213 N CA 1.686 54.709 53.050 -0.044 0.000 0.857 213 N CB -0.303 38.176 38.487 -0.013 0.000 0.997 213 N HN 0.295 nan 8.380 nan 0.000 0.426 214 G N 0.168 108.917 108.800 -0.085 0.000 2.440 214 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 214 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 214 G C 1.494 176.315 174.900 -0.132 0.000 1.154 214 G CA 0.770 45.799 45.100 -0.119 0.000 0.767 214 G HN 0.305 nan 8.290 nan 0.000 0.552 215 M N -0.118 119.382 119.600 -0.166 0.000 2.175 215 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 215 M C 2.549 178.807 176.300 -0.070 0.000 1.063 215 M CA 1.012 56.237 55.300 -0.125 0.000 1.119 215 M CB -0.285 32.227 32.600 -0.147 0.000 1.377 215 M HN 0.208 nan 8.290 nan 0.000 0.415 216 I N 0.423 120.956 120.570 -0.061 0.000 2.179 216 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 216 I C 1.692 177.806 176.117 -0.006 0.000 1.088 216 I CA 1.616 62.897 61.300 -0.032 0.000 1.357 216 I CB -0.636 37.349 38.000 -0.026 0.000 1.051 216 I HN 0.410 nan 8.210 nan 0.000 0.409 217 N N 0.683 119.381 118.700 -0.003 0.000 2.120 217 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 217 N C 1.833 177.364 175.510 0.035 0.000 1.024 217 N CA 0.761 53.821 53.050 0.015 0.000 0.852 217 N CB -0.142 38.356 38.487 0.018 0.000 1.003 217 N HN 0.153 nan 8.380 nan 0.000 0.424 218 L N 1.364 122.611 121.223 0.039 0.000 2.042 218 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 218 L C 1.791 178.785 176.870 0.206 0.000 1.076 218 L CA 1.454 56.357 54.840 0.106 0.000 0.749 218 L CB -0.441 41.672 42.059 0.090 0.000 0.893 218 L HN 0.222 nan 8.230 nan 0.000 0.432 219 L N -1.032 120.263 121.223 0.119 0.000 2.083 219 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 219 L C 2.358 179.310 176.870 0.138 0.000 1.083 219 L CA 1.465 56.381 54.840 0.127 0.000 0.752 219 L CB -0.875 41.193 42.059 0.014 0.000 0.899 219 L HN 0.380 nan 8.230 nan 0.000 0.433 220 D N 0.005 120.452 120.400 0.078 0.000 2.158 220 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 220 D C 1.984 178.312 176.300 0.048 0.000 0.995 220 D CA 1.210 55.240 54.000 0.051 0.000 0.846 220 D CB 0.235 41.052 40.800 0.028 0.000 0.941 220 D HN 0.271 nan 8.370 nan 0.000 0.456 221 E N -0.215 120.011 120.200 0.044 0.000 2.150 221 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 221 E C 1.775 178.315 176.600 -0.100 0.000 0.985 221 E CA 0.433 56.804 56.400 -0.047 0.000 0.814 221 E CB -0.455 29.181 29.700 -0.107 0.000 0.752 221 E HN 0.414 nan 8.360 nan 0.000 0.466 222 F N 0.801 120.740 119.950 -0.018 0.000 2.811 222 F HA 0.115 4.642 4.527 0.000 0.000 0.301 222 F C 0.846 176.635 175.800 -0.017 0.000 1.151 222 F CA 0.058 58.047 58.000 -0.018 0.000 1.412 222 F CB -0.001 38.985 39.000 -0.023 0.000 1.113 222 F HN -0.066 nan 8.300 nan 0.000 0.579 223 N N 0.633 119.411 118.700 0.129 0.000 2.721 223 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 223 N C -0.117 175.440 175.510 0.078 0.000 1.072 223 N CA 0.559 53.656 53.050 0.078 0.000 0.710 223 N CB -0.732 37.783 38.487 0.048 0.000 0.993 223 N HN 0.289 nan 8.380 nan 0.000 0.547 224 A N 0.227 123.102 122.820 0.091 0.000 2.256 224 A HA 0.646 4.966 4.320 -0.000 0.000 0.318 224 A C 0.329 177.918 177.584 0.008 0.000 1.103 224 A CA -0.512 51.545 52.037 0.033 0.000 0.860 224 A CB 0.732 19.729 19.000 -0.006 0.000 1.182 224 A HN 0.311 nan 8.150 nan 0.000 0.501 225 N N -0.147 118.543 118.700 -0.017 0.000 2.361 225 N HA 0.381 5.121 4.740 -0.000 0.000 0.302 225 N C -1.125 174.359 175.510 -0.044 0.000 1.074 225 N CA -0.437 52.601 53.050 -0.021 0.000 0.850 225 N CB 1.882 40.359 38.487 -0.017 0.000 1.228 225 N HN 0.260 nan 8.380 nan 0.000 0.491 226 V N 1.937 121.828 119.914 -0.039 0.000 2.370 226 V HA 0.132 4.252 4.120 -0.000 0.000 0.257 226 V C 1.416 177.475 176.094 -0.059 0.000 1.064 226 V CA -0.137 62.127 62.300 -0.060 0.000 0.975 226 V CB 0.092 31.890 31.823 -0.041 0.000 1.067 226 V HN 0.845 nan 8.190 nan 0.000 0.485 227 A N 4.041 126.804 122.820 -0.095 0.000 2.016 227 A HA 0.555 4.875 4.320 -0.000 0.000 0.217 227 A C 1.162 178.679 177.584 -0.111 0.000 1.162 227 A CA 1.044 53.031 52.037 -0.083 0.000 0.662 227 A CB -0.007 18.933 19.000 -0.100 0.000 0.812 227 A HN 1.127 nan 8.150 nan 0.000 0.450 228 G N -1.838 106.822 108.800 -0.233 0.000 2.368 228 G HA2 0.484 4.444 3.960 -0.000 0.000 0.293 228 G HA3 0.484 4.444 3.960 -0.000 0.000 0.293 228 G C -1.611 173.026 174.900 -0.438 0.000 1.467 228 G CA -0.631 44.257 45.100 -0.353 0.000 0.804 228 G HN 0.244 nan 8.290 nan 0.000 0.535 229 I N 0.299 120.686 120.570 -0.306 0.000 2.571 229 I HA 0.623 4.793 4.170 -0.000 0.000 0.289 229 I C 0.163 176.237 176.117 -0.071 0.000 1.115 229 I CA -0.758 60.429 61.300 -0.189 0.000 1.045 229 I CB 2.566 40.574 38.000 0.014 0.000 1.238 229 I HN 0.810 nan 8.210 nan 0.000 0.424 230 G N 5.173 113.815 108.800 -0.263 0.000 2.643 230 G HA2 0.682 4.642 3.960 -0.000 0.000 0.305 230 G HA3 0.682 4.642 3.960 -0.000 0.000 0.305 230 G C -1.164 173.610 174.900 -0.211 0.000 1.387 230 G CA -0.620 44.328 45.100 -0.252 0.000 0.982 230 G HN 0.522 nan 8.290 nan 0.000 0.501 231 V N 1.974 121.983 119.914 0.160 0.000 2.823 231 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 231 V C 0.926 177.264 176.094 0.405 0.000 1.072 231 V CA -0.852 61.581 62.300 0.221 0.000 0.937 231 V CB 1.746 33.620 31.823 0.086 0.000 1.013 231 V HN 0.684 nan 8.190 nan 0.000 0.430 232 L N 4.538 125.976 121.223 0.358 0.000 2.027 232 L HA 0.258 4.598 4.340 -0.000 0.000 0.206 232 L C 0.625 177.606 176.870 0.185 0.000 1.074 232 L CA 2.167 57.154 54.840 0.243 0.000 0.745 232 L CB 0.196 42.362 42.059 0.177 0.000 0.898 232 L HN 0.662 nan 8.230 nan 0.000 0.433 233 V N 0.459 120.510 119.914 0.229 0.000 2.638 233 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 233 V C -0.748 175.529 176.094 0.305 0.000 1.052 233 V CA -0.809 61.644 62.300 0.256 0.000 0.885 233 V CB 1.710 33.678 31.823 0.242 0.000 0.999 233 V HN 0.397 nan 8.190 nan 0.000 0.424 234 E N 3.578 123.911 120.200 0.221 0.000 2.195 234 E HA 0.838 5.188 4.350 -0.000 0.000 0.271 234 E C -0.423 176.266 176.600 0.149 0.000 0.923 234 E CA -0.804 55.657 56.400 0.102 0.000 0.790 234 E CB 2.274 32.024 29.700 0.083 0.000 1.155 234 E HN 0.759 nan 8.360 nan 0.000 0.402 235 A N 3.142 125.989 122.820 0.045 0.000 2.351 235 A HA 0.149 4.469 4.320 -0.000 0.000 0.257 235 A C 0.173 177.778 177.584 0.035 0.000 1.087 235 A CA -0.516 51.564 52.037 0.072 0.000 0.798 235 A CB 0.210 19.206 19.000 -0.006 0.000 1.033 235 A HN 0.770 nan 8.150 nan 0.000 0.488 236 E N -0.041 120.191 120.200 0.054 0.000 2.437 236 E HA 0.277 4.627 4.350 -0.000 0.000 0.263 236 E C 1.028 177.646 176.600 0.029 0.000 1.030 236 E CA 1.298 57.729 56.400 0.051 0.000 0.934 236 E CB 0.232 29.961 29.700 0.048 0.000 0.943 236 E HN 1.371 nan 8.360 nan 0.000 0.444 237 G N 1.628 110.454 108.800 0.042 0.000 2.160 237 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 237 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 237 G C 0.221 175.130 174.900 0.016 0.000 1.022 237 G CA 0.030 45.149 45.100 0.031 0.000 0.741 237 G HN 0.394 nan 8.290 nan 0.000 0.508 238 V N 1.366 121.287 119.914 0.011 0.000 2.540 238 V HA 0.105 4.225 4.120 -0.000 0.000 0.297 238 V C 1.106 177.212 176.094 0.020 0.000 1.024 238 V CA -0.103 62.187 62.300 -0.018 0.000 1.105 238 V CB 1.213 32.990 31.823 -0.077 0.000 0.938 238 V HN 0.468 nan 8.190 nan 0.000 0.482 239 D N 4.672 125.076 120.400 0.007 0.000 2.451 239 D HA -0.064 4.576 4.640 -0.000 0.000 0.254 239 D C 1.407 177.732 176.300 0.041 0.000 1.204 239 D CA 0.234 54.248 54.000 0.023 0.000 0.896 239 D CB 0.849 41.656 40.800 0.013 0.000 1.136 239 D HN 0.866 nan 8.370 nan 0.000 0.499 240 E N 4.241 124.478 120.200 0.062 0.000 2.265 240 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 240 E C 1.016 177.656 176.600 0.066 0.000 0.996 240 E CA 0.536 56.988 56.400 0.087 0.000 0.832 240 E CB 0.187 29.935 29.700 0.081 0.000 0.756 240 E HN 0.220 nan 8.360 nan 0.000 0.491 241 R N 0.189 120.715 120.500 0.043 0.000 2.148 241 R HA 0.004 4.344 4.340 -0.000 0.000 0.227 241 R C 2.132 178.449 176.300 0.029 0.000 1.103 241 R CA 0.533 56.654 56.100 0.034 0.000 0.983 241 R CB -0.645 29.670 30.300 0.025 0.000 0.874 241 R HN 0.273 nan 8.270 nan 0.000 0.451 242 L N -0.609 120.628 121.223 0.023 0.000 2.072 242 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 242 L C 0.495 177.369 176.870 0.006 0.000 1.079 242 L CA 1.188 56.033 54.840 0.008 0.000 0.752 242 L CB -0.161 41.893 42.059 -0.009 0.000 0.906 242 L HN -0.222 nan 8.230 nan 0.000 0.436 243 V N -0.186 119.744 119.914 0.026 0.000 2.525 243 V HA 0.231 4.351 4.120 -0.000 0.000 0.299 243 V C -0.199 175.992 176.094 0.162 0.000 1.034 243 V CA -1.335 60.994 62.300 0.048 0.000 0.863 243 V CB 1.370 33.157 31.823 -0.059 0.000 0.999 243 V HN 0.321 nan 8.190 nan 0.000 0.423 244 D N 3.162 123.647 120.400 0.141 0.000 1.944 244 D HA -0.015 4.625 4.640 -0.000 0.000 0.262 244 D C 0.613 177.046 176.300 0.221 0.000 1.127 244 D CA -0.261 53.827 54.000 0.147 0.000 0.957 244 D CB 0.216 41.070 40.800 0.091 0.000 1.227 244 D HN 0.650 nan 8.370 nan 0.000 0.483 245 E N -0.367 119.926 120.200 0.155 0.000 2.384 245 E HA 0.189 4.539 4.350 -0.000 0.000 0.266 245 E C -1.305 175.456 176.600 0.269 0.000 1.012 245 E CA -0.459 56.027 56.400 0.143 0.000 0.901 245 E CB 0.268 30.053 29.700 0.141 0.000 0.967 245 E HN 0.499 nan 8.360 nan 0.000 0.435 246 Y N 1.312 121.758 120.300 0.243 0.000 2.609 246 Y HA 0.431 4.981 4.550 -0.000 0.000 0.336 246 Y C -1.262 174.791 175.900 0.254 0.000 1.129 246 Y CA -1.361 56.864 58.100 0.209 0.000 1.040 246 Y CB 1.040 39.562 38.460 0.103 0.000 1.310 246 Y HN 0.443 nan 8.280 nan 0.000 0.460 247 M N 3.792 123.532 119.600 0.233 0.000 2.268 247 M HA 0.664 5.144 4.480 -0.000 0.000 0.344 247 M C -1.194 175.295 176.300 0.316 0.000 1.106 247 M CA -0.490 54.788 55.300 -0.038 0.000 1.010 247 M CB 1.426 33.578 32.600 -0.746 0.000 1.649 247 M HN 0.937 nan 8.290 nan 0.000 0.443 248 S N 4.658 120.572 115.700 0.355 0.000 2.532 248 S HA 0.508 4.978 4.470 -0.000 0.000 0.301 248 S C 0.491 175.286 174.600 0.325 0.000 1.083 248 S CA -1.056 57.363 58.200 0.366 0.000 1.025 248 S CB 1.635 65.066 63.200 0.384 0.000 1.056 248 S HN 0.874 nan 8.310 nan 0.000 0.494 249 L N 0.493 121.847 121.223 0.218 0.000 2.127 249 L HA 0.326 4.666 4.340 -0.000 0.000 0.203 249 L C -0.007 176.935 176.870 0.120 0.000 1.080 249 L CA 0.913 55.783 54.840 0.051 0.000 0.768 249 L CB -0.294 41.681 42.059 -0.139 0.000 0.924 249 L HN 0.549 nan 8.230 nan 0.000 0.444 250 L N -1.345 119.957 121.223 0.131 0.000 2.371 250 L HA 0.423 4.763 4.340 -0.000 0.000 0.262 250 L C -0.747 176.213 176.870 0.150 0.000 1.006 250 L CA -0.390 54.520 54.840 0.116 0.000 0.818 250 L CB 2.370 44.452 42.059 0.038 0.000 1.354 250 L HN -0.246 nan 8.230 nan 0.000 0.415 251 T N 2.381 117.013 114.554 0.130 0.000 2.792 251 T HA 0.388 4.738 4.350 -0.000 0.000 0.280 251 T C -0.646 174.114 174.700 0.100 0.000 0.990 251 T CA -0.327 61.851 62.100 0.130 0.000 0.960 251 T CB 1.527 70.468 68.868 0.121 0.000 0.939 251 T HN 0.267 nan 8.240 nan 0.000 0.439 252 L N 4.619 125.913 121.223 0.119 0.000 2.356 252 L HA 0.326 4.666 4.340 -0.000 0.000 0.282 252 L C 1.302 178.219 176.870 0.078 0.000 1.132 252 L CA 0.281 55.174 54.840 0.088 0.000 0.923 252 L CB -0.179 41.950 42.059 0.118 0.000 1.278 252 L HN 0.716 nan 8.230 nan 0.000 0.436 253 S N 1.040 116.775 115.700 0.058 0.000 2.501 253 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 253 S C 0.684 175.308 174.600 0.040 0.000 0.997 253 S CA 0.198 58.428 58.200 0.051 0.000 0.919 253 S CB -0.095 63.132 63.200 0.045 0.000 0.778 253 S HN 0.608 nan 8.310 nan 0.000 0.523 254 T N 1.153 115.728 114.554 0.035 0.000 3.578 254 T HA 0.565 4.915 4.350 -0.000 0.000 0.343 254 T C -1.678 173.037 174.700 0.025 0.000 1.126 254 T CA -0.419 61.698 62.100 0.028 0.000 1.092 254 T CB 1.622 70.503 68.868 0.023 0.000 1.160 254 T HN 0.342 nan 8.240 nan 0.000 0.469 255 I N 3.442 124.028 120.570 0.026 0.000 2.722 255 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 255 I C -1.663 174.470 176.117 0.027 0.000 1.161 255 I CA -0.616 60.698 61.300 0.024 0.000 1.032 255 I CB 2.034 40.050 38.000 0.026 0.000 1.244 255 I HN 0.577 nan 8.210 nan 0.000 0.421 256 N N 5.521 124.235 118.700 0.024 0.000 2.599 256 N HA 0.235 4.975 4.740 -0.000 0.000 0.283 256 N C 0.064 175.587 175.510 0.023 0.000 1.160 256 N CA -0.596 52.469 53.050 0.024 0.000 0.869 256 N CB 1.514 40.012 38.487 0.019 0.000 1.448 256 N HN 0.731 nan 8.380 nan 0.000 0.535 257 M N 4.220 123.837 119.600 0.029 0.000 2.080 257 M HA -0.140 4.339 4.480 -0.000 0.000 0.260 257 M C 1.910 178.220 176.300 0.017 0.000 1.068 257 M CA 1.837 57.152 55.300 0.026 0.000 1.109 257 M CB 0.007 32.627 32.600 0.033 0.000 1.342 257 M HN 0.570 nan 8.290 nan 0.000 0.405 258 K N -0.931 119.479 120.400 0.017 0.000 2.057 258 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 258 K C 1.788 178.394 176.600 0.010 0.000 1.050 258 K CA 1.923 58.218 56.287 0.012 0.000 0.935 258 K CB -0.658 31.849 32.500 0.013 0.000 0.715 258 K HN 0.418 nan 8.250 nan 0.000 0.439 259 E N 1.215 121.421 120.200 0.011 0.000 2.482 259 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 259 E C -0.438 176.166 176.600 0.007 0.000 1.047 259 E CA 0.125 56.530 56.400 0.008 0.000 0.869 259 E CB 0.114 29.820 29.700 0.009 0.000 0.836 259 E HN 0.119 nan 8.360 nan 0.000 0.520 260 K N 0.595 120.999 120.400 0.008 0.000 3.278 260 K HA -0.166 4.154 4.320 -0.000 0.000 0.270 260 K C -0.850 175.753 176.600 0.005 0.000 0.955 260 K CA 1.103 57.393 56.287 0.005 0.000 0.723 260 K CB -2.682 29.819 32.500 0.001 0.000 1.382 260 K HN 0.312 nan 8.250 nan 0.000 0.461 261 S N -0.306 115.399 115.700 0.008 0.000 2.513 261 S HA 0.844 5.314 4.470 -0.000 0.000 0.299 261 S C -0.223 174.382 174.600 0.008 0.000 1.087 261 S CA -1.031 57.173 58.200 0.007 0.000 1.012 261 S CB 2.888 66.093 63.200 0.008 0.000 1.044 261 S HN 0.360 nan 8.310 nan 0.000 0.485 262 I N 1.060 121.633 120.570 0.006 0.000 2.644 262 I HA 0.512 4.681 4.170 -0.000 0.000 0.291 262 I C -1.695 174.425 176.117 0.004 0.000 1.180 262 I CA -0.425 60.878 61.300 0.005 0.000 1.040 262 I CB 1.910 39.910 38.000 -0.000 0.000 1.255 262 I HN 0.861 nan 8.210 nan 0.000 0.422 263 E N 7.446 127.651 120.200 0.008 0.000 2.234 263 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 263 E C -1.450 175.159 176.600 0.014 0.000 0.877 263 E CA -0.717 55.690 56.400 0.010 0.000 0.758 263 E CB 3.171 32.879 29.700 0.015 0.000 1.170 263 E HN 0.417 nan 8.360 nan 0.000 0.415 264 I N 2.076 122.653 120.570 0.012 0.000 2.582 264 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 264 I C -0.496 175.635 176.117 0.024 0.000 1.066 264 I CA -0.286 61.024 61.300 0.017 0.000 1.053 264 I CB 1.958 39.958 38.000 -0.000 0.000 1.241 264 I HN 0.392 nan 8.210 nan 0.000 0.421 265 Q N 3.186 123.011 119.800 0.043 0.000 2.528 265 Q HA 0.471 4.811 4.340 -0.000 0.000 0.289 265 Q C -0.891 175.161 176.000 0.086 0.000 1.091 265 Q CA -1.136 54.699 55.803 0.053 0.000 0.797 265 Q CB 1.768 30.537 28.738 0.052 0.000 1.466 265 Q HN 0.498 nan 8.270 nan 0.000 0.436 266 N N -0.294 118.474 118.700 0.113 0.000 2.292 266 N HA -0.028 4.712 4.740 -0.000 0.000 0.242 266 N C 0.095 175.731 175.510 0.211 0.000 1.243 266 N CA 0.297 53.476 53.050 0.215 0.000 0.851 266 N CB 0.426 39.026 38.487 0.189 0.000 1.093 266 N HN 0.600 nan 8.380 nan 0.000 0.450 267 G N 0.815 109.808 108.800 0.322 0.000 2.546 267 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.239 267 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.239 267 G C 0.657 175.709 174.900 0.253 0.000 1.476 267 G CA -0.194 45.082 45.100 0.294 0.000 1.064 267 G HN 0.796 nan 8.290 nan 0.000 0.561 268 N N -0.610 118.246 118.700 0.261 0.000 2.268 268 N HA 0.025 4.765 4.740 -0.000 0.000 0.204 268 N C 1.473 177.124 175.510 0.234 0.000 1.124 268 N CA 0.355 53.510 53.050 0.174 0.000 0.838 268 N CB -0.434 38.150 38.487 0.162 0.000 0.994 268 N HN 0.485 nan 8.380 nan 0.000 0.489 269 F N -0.709 119.378 119.950 0.229 0.000 2.236 269 F HA -0.033 4.494 4.527 -0.000 0.000 0.302 269 F C 1.402 177.461 175.800 0.431 0.000 1.073 269 F CA 0.455 58.630 58.000 0.293 0.000 1.336 269 F CB -0.451 38.656 39.000 0.178 0.000 1.040 269 F HN -0.015 nan 8.300 nan 0.000 0.507 270 L N 1.101 122.002 121.223 -0.538 0.000 2.191 270 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 270 L C 2.466 179.351 176.870 0.024 0.000 1.103 270 L CA 1.190 55.853 54.840 -0.295 0.000 0.769 270 L CB -1.163 40.604 42.059 -0.487 0.000 0.908 270 L HN 0.191 nan 8.230 nan 0.000 0.438 271 R N -1.808 118.703 120.500 0.018 0.000 2.200 271 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 271 R C 1.549 177.725 176.300 -0.206 0.000 1.127 271 R CA 1.093 57.124 56.100 -0.115 0.000 0.989 271 R CB -0.286 29.871 30.300 -0.237 0.000 0.869 271 R HN 0.261 nan 8.270 nan 0.000 0.459 272 F N -1.264 118.705 119.950 0.032 0.000 2.727 272 F HA 0.201 4.727 4.527 -0.000 0.000 0.302 272 F C 0.535 176.229 175.800 -0.177 0.000 1.097 272 F CA -0.080 57.874 58.000 -0.076 0.000 1.330 272 F CB 0.250 39.169 39.000 -0.135 0.000 1.084 272 F HN -0.198 nan 8.300 nan 0.000 0.578 273 F N 0.000 119.991 119.950 0.068 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 58.020 58.000 0.034 0.000 1.383 273 F CB 0.000 39.025 39.000 0.041 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574