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 2z2a_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPXXXXXXXX XXXTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.573 174.600 -0.046 0.000 1.055 4 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 Q N 2.476 122.228 119.800 -0.079 0.000 2.274 5 Q HA 0.388 4.727 4.340 -0.001 0.000 0.280 5 Q C -1.231 174.820 176.000 0.086 0.000 1.047 5 Q CA 0.437 56.236 55.803 -0.007 0.000 0.907 5 Q CB 0.589 29.311 28.738 -0.026 0.000 1.171 5 Q HN 0.389 nan 8.270 nan 0.000 0.381 6 V N 5.511 125.517 119.914 0.154 0.000 2.555 6 V HA 0.421 4.540 4.120 -0.001 0.000 0.302 6 V C -0.852 175.372 176.094 0.218 0.000 1.038 6 V CA -0.921 61.504 62.300 0.207 0.000 0.887 6 V CB 1.661 33.554 31.823 0.117 0.000 0.991 6 V HN 0.693 nan 8.190 nan 0.000 0.434 7 L N 4.756 126.118 121.223 0.232 0.000 2.343 7 L HA 0.586 4.925 4.340 -0.001 0.000 0.278 7 L C -0.482 176.449 176.870 0.102 0.000 0.996 7 L CA -0.396 54.513 54.840 0.115 0.000 0.831 7 L CB 1.272 43.305 42.059 -0.043 0.000 1.232 7 L HN 0.665 nan 8.230 nan 0.000 0.413 8 K N 6.493 126.943 120.400 0.083 0.000 2.240 8 K HA 0.661 4.981 4.320 -0.001 0.000 0.271 8 K C -0.935 175.724 176.600 0.099 0.000 1.018 8 K CA -0.613 55.724 56.287 0.085 0.000 0.874 8 K CB 0.834 33.364 32.500 0.049 0.000 1.098 8 K HN 0.787 nan 8.250 nan 0.000 0.458 9 I N 0.230 120.876 120.570 0.128 0.000 2.689 9 I HA 0.486 4.656 4.170 -0.001 0.000 0.299 9 I C -0.321 175.913 176.117 0.195 0.000 1.059 9 I CA -1.335 60.036 61.300 0.118 0.000 1.055 9 I CB 1.828 39.833 38.000 0.008 0.000 1.243 9 I HN 0.546 nan 8.210 nan 0.000 0.425 10 R N 3.805 124.437 120.500 0.219 0.000 2.566 10 R HA 0.017 4.356 4.340 -0.001 0.000 0.273 10 R C 0.212 176.426 176.300 -0.144 0.000 0.981 10 R CA -0.058 56.035 56.100 -0.011 0.000 1.091 10 R CB 0.459 30.743 30.300 -0.027 0.000 0.924 10 R HN 0.808 nan 8.270 nan 0.000 0.411 11 R N 5.619 125.964 120.500 -0.258 0.000 2.537 11 R HA 0.026 4.366 4.340 -0.001 0.000 0.281 11 R C -1.988 174.212 176.300 -0.167 0.000 0.988 11 R CA -0.833 55.144 56.100 -0.205 0.000 1.077 11 R CB 0.449 30.619 30.300 -0.217 0.000 0.932 11 R HN 0.482 nan 8.270 nan 0.000 0.409 12 P HA 0.199 nan 4.420 nan 0.000 0.279 12 P C -1.212 176.114 177.300 0.043 0.000 1.276 12 P CA -0.288 62.764 63.100 -0.080 0.000 0.801 12 P CB 1.109 32.745 31.700 -0.108 0.000 1.127 13 D N -0.641 119.809 120.400 0.084 0.000 2.477 13 D HA 0.269 4.909 4.640 -0.001 0.000 0.234 13 D C -1.080 175.055 176.300 -0.276 0.000 1.048 13 D CA 0.050 53.965 54.000 -0.143 0.000 0.959 13 D CB 1.720 42.151 40.800 -0.616 0.000 1.408 13 D HN 0.307 nan 8.370 nan 0.000 0.496 14 D N 0.316 120.353 120.400 -0.606 0.000 2.453 14 D HA 0.188 4.828 4.640 -0.001 0.000 0.238 14 D C -0.391 175.602 176.300 -0.511 0.000 1.088 14 D CA -0.585 53.081 54.000 -0.557 0.000 0.854 14 D CB 0.361 40.725 40.800 -0.727 0.000 1.076 14 D HN 0.344 nan 8.370 nan 0.000 0.533 15 W N 2.126 123.420 121.300 -0.009 0.000 3.405 15 W HA 0.169 4.829 4.660 -0.001 0.000 0.300 15 W C 0.551 177.158 176.519 0.147 0.000 1.286 15 W CA -0.358 57.019 57.345 0.053 0.000 1.762 15 W CB -0.076 29.517 29.460 0.222 0.000 1.087 15 W HN 0.501 nan 8.180 nan 0.000 0.703 16 H N 0.101 119.229 119.070 0.095 0.000 3.289 16 H HA 0.350 4.906 4.556 -0.001 0.000 0.330 16 H C -1.809 173.517 175.328 -0.004 0.000 1.187 16 H CA -0.873 55.211 56.048 0.060 0.000 1.601 16 H CB 0.401 30.228 29.762 0.108 0.000 1.997 16 H HN -0.108 nan 8.280 nan 0.000 0.489 17 L N 4.700 125.972 121.223 0.081 0.000 2.431 17 L HA 0.441 4.781 4.340 -0.001 0.000 0.266 17 L C -1.538 175.270 176.870 -0.104 0.000 0.978 17 L CA -0.467 54.405 54.840 0.054 0.000 0.822 17 L CB 1.702 43.763 42.059 0.004 0.000 1.310 17 L HN 0.683 nan 8.230 nan 0.000 0.409 18 H N 6.723 125.927 119.070 0.223 0.000 2.541 18 H HA 0.406 4.962 4.556 -0.001 0.000 0.316 18 H C 0.136 175.568 175.328 0.173 0.000 1.043 18 H CA -0.285 55.886 56.048 0.205 0.000 1.232 18 H CB 2.064 31.941 29.762 0.190 0.000 1.406 18 H HN 0.651 nan 8.280 nan 0.000 0.469 19 L N 2.391 123.774 121.223 0.267 0.000 2.693 19 L HA 0.077 4.416 4.340 -0.001 0.000 0.235 19 L C 0.667 177.672 176.870 0.225 0.000 1.127 19 L CA -0.033 54.940 54.840 0.220 0.000 0.914 19 L CB 0.171 42.334 42.059 0.173 0.000 1.193 19 L HN 0.509 nan 8.230 nan 0.000 0.502 20 R N 0.453 121.100 120.500 0.244 0.000 3.840 20 R HA -0.215 4.125 4.340 -0.001 0.000 0.475 20 R C -0.387 176.032 176.300 0.197 0.000 0.241 20 R CA 1.230 57.421 56.100 0.153 0.000 1.492 20 R CB -1.264 29.070 30.300 0.056 0.000 1.021 20 R HN 0.186 nan 8.270 nan 0.000 0.556 21 D N -1.506 118.963 120.400 0.116 0.000 2.664 21 D HA 0.565 5.205 4.640 -0.001 0.000 0.292 21 D C 0.722 177.075 176.300 0.088 0.000 1.214 21 D CA 1.038 55.117 54.000 0.133 0.000 0.932 21 D CB 1.223 42.040 40.800 0.028 0.000 1.420 21 D HN 0.742 nan 8.370 nan 0.000 0.471 22 G N 0.932 109.783 108.800 0.085 0.000 2.596 22 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.295 22 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.295 22 G C 0.740 175.671 174.900 0.052 0.000 1.240 22 G CA 0.893 46.027 45.100 0.057 0.000 0.985 22 G HN 0.568 nan 8.290 nan 0.000 0.555 23 D N -0.361 120.060 120.400 0.036 0.000 2.144 23 D HA -0.018 4.622 4.640 -0.001 0.000 0.199 23 D C 2.462 178.780 176.300 0.029 0.000 0.984 23 D CA 1.791 55.810 54.000 0.031 0.000 0.834 23 D CB -0.247 40.567 40.800 0.023 0.000 0.955 23 D HN 0.365 nan 8.370 nan 0.000 0.465 24 M N 0.325 119.937 119.600 0.020 0.000 2.117 24 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 24 M C 1.851 178.165 176.300 0.022 0.000 1.065 24 M CA 1.038 56.337 55.300 -0.002 0.000 1.114 24 M CB -0.397 32.188 32.600 -0.026 0.000 1.361 24 M HN 0.082 nan 8.290 nan 0.000 0.408 25 L N 0.394 121.654 121.223 0.061 0.000 1.990 25 L HA -0.239 4.101 4.340 -0.001 0.000 0.213 25 L C 2.028 178.944 176.870 0.076 0.000 1.072 25 L CA 2.086 56.982 54.840 0.093 0.000 0.755 25 L CB -0.841 41.302 42.059 0.140 0.000 0.889 25 L HN 0.336 nan 8.230 nan 0.000 0.432 26 K N -1.201 119.236 120.400 0.062 0.000 2.103 26 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 26 K C 1.901 178.537 176.600 0.061 0.000 1.048 26 K CA 1.950 58.267 56.287 0.050 0.000 0.930 26 K CB -0.477 32.047 32.500 0.039 0.000 0.716 26 K HN 0.458 nan 8.250 nan 0.000 0.444 27 T N 0.837 115.434 114.554 0.072 0.000 2.812 27 T HA -0.092 4.257 4.350 -0.001 0.000 0.264 27 T C 2.036 176.871 174.700 0.226 0.000 1.042 27 T CA 1.573 63.743 62.100 0.116 0.000 1.140 27 T CB -0.087 68.825 68.868 0.073 0.000 0.870 27 T HN 0.227 nan 8.240 nan 0.000 0.445 28 V N -0.442 119.581 119.914 0.183 0.000 2.878 28 V HA 0.103 4.223 4.120 -0.001 0.000 0.250 28 V C 2.328 178.611 176.094 0.315 0.000 1.075 28 V CA 0.476 62.971 62.300 0.325 0.000 1.096 28 V CB -0.953 30.951 31.823 0.135 0.000 0.724 28 V HN 0.255 nan 8.190 nan 0.000 0.467 29 V N 1.180 121.180 119.914 0.144 0.000 2.282 29 V HA -0.132 3.987 4.120 -0.001 0.000 0.249 29 V C 0.452 176.534 176.094 -0.020 0.000 1.057 29 V CA 3.023 65.338 62.300 0.026 0.000 1.032 29 V CB -1.855 29.963 31.823 -0.007 0.000 0.645 29 V HN 0.505 nan 8.190 nan 0.000 0.447 30 P HA -0.156 nan 4.420 nan 0.000 0.219 30 P C 1.209 178.446 177.300 -0.104 0.000 1.146 30 P CA 1.421 64.487 63.100 -0.058 0.000 0.808 30 P CB -0.135 31.477 31.700 -0.146 0.000 0.779 31 Y N -1.334 119.011 120.300 0.076 0.000 2.352 31 Y HA -0.104 4.446 4.550 -0.001 0.000 0.292 31 Y C 2.341 178.270 175.900 0.049 0.000 1.136 31 Y CA 1.333 59.477 58.100 0.075 0.000 1.227 31 Y CB -1.134 37.397 38.460 0.119 0.000 0.991 31 Y HN -0.039 nan 8.280 nan 0.000 0.545 32 T N -1.345 113.271 114.554 0.104 0.000 2.901 32 T HA -0.118 4.232 4.350 -0.001 0.000 0.252 32 T C 2.139 176.746 174.700 -0.155 0.000 1.035 32 T CA 1.343 63.453 62.100 0.016 0.000 1.142 32 T CB -0.402 68.344 68.868 -0.202 0.000 0.869 32 T HN 0.437 nan 8.240 nan 0.000 0.442 33 S N 2.500 117.959 115.700 -0.400 0.000 2.423 33 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 33 S C 1.959 176.382 174.600 -0.295 0.000 1.014 33 S CA 1.284 59.240 58.200 -0.407 0.000 0.965 33 S CB -0.531 62.552 63.200 -0.195 0.000 0.785 33 S HN 0.800 nan 8.310 nan 0.000 0.495 34 E N 0.722 120.670 120.200 -0.419 0.000 2.204 34 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 34 E C 1.634 177.993 176.600 -0.402 0.000 0.989 34 E CA 0.938 56.885 56.400 -0.755 0.000 0.824 34 E CB -0.200 29.243 29.700 -0.428 0.000 0.756 34 E HN 0.543 nan 8.360 nan 0.000 0.477 35 I N -0.527 119.888 120.570 -0.258 0.000 3.443 35 I HA 0.096 4.265 4.170 -0.001 0.000 0.277 35 I C 0.347 176.234 176.117 -0.384 0.000 1.169 35 I CA 0.121 61.215 61.300 -0.343 0.000 1.419 35 I CB -0.531 37.168 38.000 -0.502 0.000 1.331 35 I HN -0.020 nan 8.210 nan 0.000 0.458 36 Y N 1.049 121.308 120.300 -0.068 0.000 2.323 36 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 36 Y C 1.615 177.555 175.900 0.068 0.000 1.092 36 Y CA -0.114 57.971 58.100 -0.024 0.000 1.150 36 Y CB 1.222 39.670 38.460 -0.020 0.000 1.200 36 Y HN -0.007 nan 8.280 nan 0.000 0.472 37 G N 2.908 111.768 108.800 0.100 0.000 2.403 37 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.216 37 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.216 37 G C 0.372 175.254 174.900 -0.031 0.000 1.154 37 G CA 0.280 45.393 45.100 0.022 0.000 0.784 37 G HN 0.526 nan 8.290 nan 0.000 0.538 38 R N -1.521 118.916 120.500 -0.105 0.000 2.774 38 R HA 0.692 5.032 4.340 -0.001 0.000 0.272 38 R C -1.477 174.659 176.300 -0.273 0.000 1.000 38 R CA -0.498 55.390 56.100 -0.353 0.000 0.906 38 R CB 2.190 32.208 30.300 -0.471 0.000 1.227 38 R HN 0.208 nan 8.270 nan 0.000 0.468 39 A N 1.714 124.354 122.820 -0.299 0.000 2.520 39 A HA 0.493 4.812 4.320 -0.001 0.000 0.298 39 A C -1.009 176.412 177.584 -0.273 0.000 1.051 39 A CA -0.721 51.156 52.037 -0.267 0.000 0.690 39 A CB 1.196 20.225 19.000 0.048 0.000 1.281 39 A HN 0.497 nan 8.150 nan 0.000 0.402 40 I N 2.782 123.187 120.570 -0.275 0.000 2.494 40 I HA 0.121 4.290 4.170 -0.001 0.000 0.289 40 I C -0.129 175.950 176.117 -0.063 0.000 1.106 40 I CA 0.260 61.493 61.300 -0.111 0.000 1.369 40 I CB 0.555 38.560 38.000 0.009 0.000 1.410 40 I HN 0.288 nan 8.210 nan 0.000 0.523 41 V N 7.774 127.677 119.914 -0.018 0.000 2.364 41 V HA 0.261 4.380 4.120 -0.001 0.000 0.272 41 V C 0.715 176.850 176.094 0.068 0.000 1.036 41 V CA -0.707 61.609 62.300 0.027 0.000 0.880 41 V CB 1.235 33.077 31.823 0.032 0.000 0.991 41 V HN 0.570 nan 8.190 nan 0.000 0.460 42 M N 7.725 127.312 119.600 -0.022 0.000 2.240 42 M HA 0.287 4.767 4.480 -0.001 0.000 0.333 42 M C -1.511 174.940 176.300 0.252 0.000 1.110 42 M CA -2.181 53.127 55.300 0.013 0.000 1.173 42 M CB 0.711 33.150 32.600 -0.269 0.000 1.458 42 M HN 0.329 nan 8.290 nan 0.000 0.458 43 P HA 0.077 nan 4.420 nan 0.000 0.274 43 P C -0.260 177.242 177.300 0.337 0.000 1.352 43 P CA 0.139 63.448 63.100 0.349 0.000 0.947 43 P CB -0.261 31.657 31.700 0.364 0.000 1.437 44 N N 1.421 120.355 118.700 0.391 0.000 3.111 44 N HA 0.038 4.778 4.740 -0.001 0.000 0.302 44 N C 0.074 175.595 175.510 0.019 0.000 1.317 44 N CA -0.020 53.137 53.050 0.178 0.000 1.151 44 N CB -0.844 37.703 38.487 0.100 0.000 1.456 44 N HN 0.169 nan 8.380 nan 0.000 0.547 45 L N -0.222 120.964 121.223 -0.061 0.000 2.479 45 L HA 0.441 4.781 4.340 -0.001 0.000 0.248 45 L C 0.652 177.428 176.870 -0.157 0.000 1.205 45 L CA -0.928 53.833 54.840 -0.132 0.000 0.817 45 L CB 0.356 42.264 42.059 -0.252 0.000 1.162 45 L HN 0.278 nan 8.230 nan 0.000 0.486 46 A N 1.669 124.412 122.820 -0.128 0.000 2.328 46 A HA 0.616 4.935 4.320 -0.001 0.000 0.318 46 A C -2.022 175.500 177.584 -0.103 0.000 1.347 46 A CA -1.070 50.896 52.037 -0.118 0.000 0.842 46 A CB -0.316 18.636 19.000 -0.080 0.000 1.148 46 A HN 0.543 nan 8.150 nan 0.000 0.499 47 P HA 0.506 nan 4.420 nan 0.000 0.276 47 P C -2.921 174.267 177.300 -0.186 0.000 1.252 47 P CA -1.400 61.612 63.100 -0.145 0.000 0.802 47 P CB 0.343 31.978 31.700 -0.107 0.000 1.035 48 P HA 0.004 nan 4.420 nan 0.000 0.270 48 P C -0.318 176.904 177.300 -0.130 0.000 1.223 48 P CA -0.081 62.824 63.100 -0.326 0.000 0.785 48 P CB 0.362 31.549 31.700 -0.855 0.000 0.923 49 V N 2.616 122.522 119.914 -0.014 0.000 2.387 49 V HA 0.109 4.228 4.120 -0.001 0.000 0.260 49 V C 1.501 177.701 176.094 0.175 0.000 1.054 49 V CA 0.856 63.218 62.300 0.103 0.000 0.967 49 V CB -0.359 31.580 31.823 0.193 0.000 1.036 49 V HN 0.830 nan 8.190 nan 0.000 0.481 50 T N -0.431 114.216 114.554 0.155 0.000 3.111 50 T HA 0.220 4.570 4.350 -0.001 0.000 0.284 50 T C 0.379 175.203 174.700 0.207 0.000 0.983 50 T CA 0.321 62.512 62.100 0.151 0.000 0.900 50 T CB 0.302 69.230 68.868 0.100 0.000 1.132 50 T HN 0.682 nan 8.240 nan 0.000 0.531 51 T N -1.668 113.062 114.554 0.293 0.000 2.903 51 T HA 0.597 4.946 4.350 -0.001 0.000 0.299 51 T C 1.059 175.948 174.700 0.315 0.000 1.093 51 T CA -0.492 61.778 62.100 0.283 0.000 1.002 51 T CB 1.713 70.670 68.868 0.148 0.000 1.127 51 T HN -0.188 nan 8.240 nan 0.000 0.488 52 V N 1.016 121.028 119.914 0.163 0.000 2.343 52 V HA -0.137 3.983 4.120 -0.001 0.000 0.247 52 V C 2.766 178.823 176.094 -0.061 0.000 1.051 52 V CA 2.322 64.547 62.300 -0.125 0.000 1.036 52 V CB -0.902 30.848 31.823 -0.122 0.000 0.654 52 V HN 1.078 nan 8.190 nan 0.000 0.451 53 E N 0.273 120.480 120.200 0.012 0.000 2.058 53 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 53 E C 2.257 178.881 176.600 0.040 0.000 0.997 53 E CA 1.470 57.880 56.400 0.016 0.000 0.801 53 E CB -0.244 29.472 29.700 0.027 0.000 0.746 53 E HN 0.571 nan 8.360 nan 0.000 0.450 54 A N 1.044 123.908 122.820 0.073 0.000 1.902 54 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 54 A C 2.370 180.040 177.584 0.144 0.000 1.181 54 A CA 1.782 53.876 52.037 0.095 0.000 0.623 54 A CB -0.722 18.335 19.000 0.096 0.000 0.818 54 A HN 0.412 nan 8.150 nan 0.000 0.443 55 A N -0.655 122.254 122.820 0.149 0.000 1.933 55 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 55 A C 2.216 179.847 177.584 0.078 0.000 1.175 55 A CA 1.719 53.856 52.037 0.166 0.000 0.628 55 A CB -0.809 18.211 19.000 0.033 0.000 0.814 55 A HN 0.364 nan 8.150 nan 0.000 0.444 56 V N -0.291 119.625 119.914 0.004 0.000 2.358 56 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 56 V C 3.037 179.150 176.094 0.032 0.000 1.047 56 V CA 1.888 64.180 62.300 -0.015 0.000 1.035 56 V CB -1.083 30.717 31.823 -0.039 0.000 0.658 56 V HN 0.606 nan 8.190 nan 0.000 0.452 57 A N -1.066 121.794 122.820 0.068 0.000 1.930 57 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 57 A C 2.192 179.868 177.584 0.154 0.000 1.175 57 A CA 1.830 53.919 52.037 0.086 0.000 0.627 57 A CB -0.702 18.345 19.000 0.079 0.000 0.815 57 A HN 0.591 nan 8.150 nan 0.000 0.443 58 Y N 0.532 120.850 120.300 0.030 0.000 2.200 58 Y HA -0.147 4.402 4.550 -0.000 0.000 0.290 58 Y C 2.432 178.358 175.900 0.043 0.000 1.137 58 Y CA 1.709 59.836 58.100 0.045 0.000 1.163 58 Y CB -0.652 37.848 38.460 0.067 0.000 0.988 58 Y HN 0.350 nan 8.280 nan 0.000 0.518 59 R N -0.160 120.327 120.500 -0.021 0.000 2.103 59 R HA -0.272 4.068 4.340 -0.001 0.000 0.242 59 R C 2.319 178.573 176.300 -0.077 0.000 1.142 59 R CA 2.066 58.093 56.100 -0.123 0.000 0.960 59 R CB -0.303 29.948 30.300 -0.080 0.000 0.858 59 R HN 0.308 nan 8.270 nan 0.000 0.439 60 Q N 0.422 120.211 119.800 -0.019 0.000 2.119 60 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 60 Q C 1.888 177.894 176.000 0.010 0.000 0.972 60 Q CA 1.624 57.424 55.803 -0.005 0.000 0.847 60 Q CB 0.020 28.763 28.738 0.008 0.000 0.903 60 Q HN 0.312 nan 8.270 nan 0.000 0.433 61 R N -0.471 120.051 120.500 0.038 0.000 2.081 61 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 61 R C 2.300 178.618 176.300 0.030 0.000 1.131 61 R CA 1.492 57.630 56.100 0.062 0.000 0.960 61 R CB -0.405 29.982 30.300 0.146 0.000 0.856 61 R HN 0.336 nan 8.270 nan 0.000 0.436 62 I N 0.943 121.490 120.570 -0.039 0.000 2.142 62 I HA -0.311 3.858 4.170 -0.001 0.000 0.240 62 I C 2.294 178.429 176.117 0.030 0.000 1.078 62 I CA 1.382 62.658 61.300 -0.038 0.000 1.343 62 I CB -0.295 37.620 38.000 -0.142 0.000 1.046 62 I HN 0.137 nan 8.210 nan 0.000 0.405 63 L N 0.275 121.506 121.223 0.013 0.000 2.079 63 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 63 L C 2.114 178.999 176.870 0.026 0.000 1.081 63 L CA 1.231 56.089 54.840 0.030 0.000 0.752 63 L CB -0.762 41.295 42.059 -0.003 0.000 0.896 63 L HN 0.292 nan 8.230 nan 0.000 0.433 64 D N 0.257 120.667 120.400 0.017 0.000 2.182 64 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 64 D C 2.003 178.309 176.300 0.010 0.000 0.986 64 D CA 1.483 55.491 54.000 0.013 0.000 0.847 64 D CB 0.044 40.855 40.800 0.018 0.000 0.942 64 D HN 0.347 nan 8.370 nan 0.000 0.467 65 A N 0.174 123.006 122.820 0.020 0.000 2.251 65 A HA 0.150 4.469 4.320 -0.001 0.000 0.209 65 A C 0.842 178.424 177.584 -0.003 0.000 1.187 65 A CA -0.119 51.925 52.037 0.013 0.000 0.823 65 A CB 0.338 19.355 19.000 0.029 0.000 0.846 65 A HN 0.018 nan 8.150 nan 0.000 0.486 66 V N 2.585 122.506 119.914 0.011 0.000 2.427 66 V HA 0.180 4.300 4.120 -0.001 0.000 0.268 66 V C -2.197 173.839 176.094 -0.097 0.000 1.046 66 V CA -1.460 60.843 62.300 0.004 0.000 0.970 66 V CB 0.582 32.478 31.823 0.121 0.000 1.001 66 V HN 0.261 nan 8.190 nan 0.000 0.476 67 P HA 0.102 nan 4.420 nan 0.000 0.265 67 P C -0.088 177.014 177.300 -0.331 0.000 1.187 67 P CA 0.088 62.965 63.100 -0.371 0.000 0.766 67 P CB 0.424 31.716 31.700 -0.681 0.000 0.820 68 A N 2.719 125.426 122.820 -0.189 0.000 2.540 68 A HA 0.417 4.737 4.320 -0.001 0.000 0.239 68 A C 1.552 179.081 177.584 -0.093 0.000 1.061 68 A CA 0.794 52.769 52.037 -0.103 0.000 0.758 68 A CB -1.159 17.803 19.000 -0.063 0.000 0.991 68 A HN 0.894 nan 8.150 nan 0.000 0.502 69 G N 1.313 110.108 108.800 -0.008 0.000 2.213 69 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.236 69 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.236 69 G C 0.126 175.142 174.900 0.194 0.000 0.991 69 G CA 0.433 45.574 45.100 0.067 0.000 0.629 69 G HN 1.085 nan 8.290 nan 0.000 0.517 70 H N 1.059 120.137 119.070 0.013 0.000 2.604 70 H HA 0.392 4.948 4.556 -0.001 0.000 0.306 70 H C -0.825 174.539 175.328 0.060 0.000 1.075 70 H CA -0.476 55.591 56.048 0.031 0.000 1.357 70 H CB 1.432 31.212 29.762 0.031 0.000 1.426 70 H HN 0.103 nan 8.280 nan 0.000 0.470 71 D N 4.876 125.369 120.400 0.156 0.000 2.522 71 D HA 0.028 4.667 4.640 -0.001 0.000 0.218 71 D C -1.125 175.250 176.300 0.125 0.000 1.149 71 D CA -0.319 53.736 54.000 0.092 0.000 0.981 71 D CB -0.623 40.192 40.800 0.026 0.000 1.041 71 D HN 0.249 nan 8.370 nan 0.000 0.518 72 F N 1.825 121.777 119.950 0.003 0.000 2.482 72 F HA 0.491 5.017 4.527 -0.001 0.000 0.331 72 F C -0.835 174.938 175.800 -0.045 0.000 1.115 72 F CA -0.594 57.395 58.000 -0.019 0.000 0.955 72 F CB 1.909 40.921 39.000 0.020 0.000 1.136 72 F HN -0.112 nan 8.300 nan 0.000 0.452 73 T N 7.846 121.810 114.554 -0.982 0.000 2.815 73 T HA 0.375 4.725 4.350 -0.001 0.000 0.289 73 T C -2.861 171.175 174.700 -1.107 0.000 1.000 73 T CA -1.356 60.264 62.100 -0.801 0.000 0.958 73 T CB 1.427 70.042 68.868 -0.421 0.000 0.944 73 T HN 0.324 nan 8.240 nan 0.000 0.442 74 P HA 0.302 nan 4.420 nan 0.000 0.282 74 P C -0.809 176.312 177.300 -0.298 0.000 1.262 74 P CA -0.470 62.328 63.100 -0.504 0.000 0.773 74 P CB 0.659 32.215 31.700 -0.241 0.000 0.879 75 L N 4.399 125.481 121.223 -0.236 0.000 2.257 75 L HA 0.365 4.705 4.340 -0.001 0.000 0.290 75 L C 0.851 177.714 176.870 -0.012 0.000 1.044 75 L CA -0.630 54.138 54.840 -0.121 0.000 0.810 75 L CB 0.533 42.506 42.059 -0.143 0.000 1.193 75 L HN 0.192 nan 8.230 nan 0.000 0.425 76 M N 2.389 122.026 119.600 0.062 0.000 2.291 76 M HA 0.473 4.953 4.480 -0.001 0.000 0.324 76 M C 0.325 176.809 176.300 0.305 0.000 1.148 76 M CA -0.335 55.069 55.300 0.173 0.000 1.104 76 M CB 1.240 33.951 32.600 0.184 0.000 1.483 76 M HN 0.589 nan 8.290 nan 0.000 0.467 77 T N -2.035 112.718 114.554 0.332 0.000 2.906 77 T HA 0.539 4.889 4.350 -0.001 0.000 0.295 77 T C -0.808 173.978 174.700 0.144 0.000 1.075 77 T CA -0.882 61.357 62.100 0.233 0.000 1.005 77 T CB 1.906 70.846 68.868 0.120 0.000 1.136 77 T HN 0.789 nan 8.240 nan 0.000 0.498 78 C N 2.634 121.756 119.300 -0.296 0.000 2.319 78 C HA 0.598 5.058 4.460 -0.001 0.000 0.335 78 C C -0.238 174.691 174.990 -0.102 0.000 1.274 78 C CA -0.875 57.858 59.018 -0.475 0.000 1.806 78 C CB -0.838 26.167 27.740 -1.225 0.000 2.329 78 C HN 0.932 nan 8.230 nan 0.000 0.524 79 Y N 6.682 126.955 120.300 -0.045 0.000 2.531 79 Y HA 0.423 4.973 4.550 -0.001 0.000 0.347 79 Y C 0.242 176.149 175.900 0.011 0.000 1.024 79 Y CA -0.075 58.063 58.100 0.062 0.000 1.306 79 Y CB 0.292 38.812 38.460 0.101 0.000 1.149 79 Y HN 0.619 nan 8.280 nan 0.000 0.527 80 L N 6.994 128.177 121.223 -0.066 0.000 2.455 80 L HA 0.186 4.526 4.340 -0.001 0.000 0.272 80 L C 0.609 177.538 176.870 0.099 0.000 1.174 80 L CA 0.198 55.026 54.840 -0.019 0.000 0.869 80 L CB 0.333 42.340 42.059 -0.086 0.000 1.130 80 L HN 0.753 nan 8.230 nan 0.000 0.474 81 T N -2.459 112.169 114.554 0.125 0.000 2.716 81 T HA 0.299 4.649 4.350 -0.001 0.000 0.286 81 T C 0.362 175.109 174.700 0.078 0.000 1.052 81 T CA -0.786 61.401 62.100 0.146 0.000 1.024 81 T CB 1.657 70.619 68.868 0.157 0.000 1.349 81 T HN 0.378 nan 8.240 nan 0.000 0.525 82 D N 0.875 121.317 120.400 0.070 0.000 2.123 82 D HA -0.017 4.623 4.640 -0.001 0.000 0.200 82 D C 2.330 178.654 176.300 0.040 0.000 0.976 82 D CA 1.889 55.917 54.000 0.047 0.000 0.831 82 D CB -0.405 40.420 40.800 0.042 0.000 0.974 82 D HN 0.651 nan 8.370 nan 0.000 0.469 83 S N 0.101 115.827 115.700 0.044 0.000 2.522 83 S HA -0.023 4.447 4.470 -0.001 0.000 0.227 83 S C 0.946 175.570 174.600 0.040 0.000 0.986 83 S CA -0.385 57.837 58.200 0.037 0.000 0.929 83 S CB -0.339 62.882 63.200 0.035 0.000 0.769 83 S HN 0.119 nan 8.310 nan 0.000 0.529 84 L N 3.681 124.932 121.223 0.046 0.000 2.584 84 L HA 0.236 4.576 4.340 -0.001 0.000 0.272 84 L C -0.164 176.729 176.870 0.037 0.000 1.195 84 L CA 0.319 55.187 54.840 0.045 0.000 0.920 84 L CB -0.074 42.008 42.059 0.039 0.000 1.173 84 L HN 0.108 nan 8.230 nan 0.000 0.489 85 D N 7.228 127.656 120.400 0.045 0.000 2.317 85 D HA 0.192 4.832 4.640 -0.001 0.000 0.252 85 D C -1.783 174.544 176.300 0.044 0.000 1.174 85 D CA -2.056 51.969 54.000 0.042 0.000 0.866 85 D CB 1.687 42.516 40.800 0.048 0.000 1.127 85 D HN 0.378 nan 8.370 nan 0.000 0.467 86 P HA -0.133 nan 4.420 nan 0.000 0.217 86 P C 0.886 178.215 177.300 0.049 0.000 1.148 86 P CA 0.826 63.943 63.100 0.028 0.000 0.828 86 P CB 0.317 32.026 31.700 0.015 0.000 0.783 87 N N -0.317 118.414 118.700 0.053 0.000 2.120 87 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 87 N C 1.763 177.329 175.510 0.093 0.000 1.024 87 N CA 1.245 54.334 53.050 0.065 0.000 0.852 87 N CB -0.709 37.809 38.487 0.052 0.000 1.003 87 N HN 0.270 nan 8.380 nan 0.000 0.424 88 E N 1.154 121.415 120.200 0.103 0.000 2.051 88 E HA -0.065 4.285 4.350 -0.001 0.000 0.192 88 E C 2.039 178.780 176.600 0.234 0.000 0.991 88 E CA 0.628 57.118 56.400 0.149 0.000 0.799 88 E CB -0.353 29.432 29.700 0.143 0.000 0.748 88 E HN 0.221 nan 8.360 nan 0.000 0.449 89 L N 0.757 122.094 121.223 0.190 0.000 1.989 89 L HA -0.242 4.097 4.340 -0.001 0.000 0.211 89 L C 2.580 179.615 176.870 0.276 0.000 1.071 89 L CA 2.409 57.371 54.840 0.203 0.000 0.749 89 L CB -0.550 41.529 42.059 0.034 0.000 0.890 89 L HN 0.405 nan 8.230 nan 0.000 0.431 90 E N -0.164 120.144 120.200 0.180 0.000 2.110 90 E HA -0.315 4.035 4.350 -0.001 0.000 0.193 90 E C 2.285 179.028 176.600 0.238 0.000 0.988 90 E CA 1.314 57.838 56.400 0.206 0.000 0.804 90 E CB -0.069 29.708 29.700 0.129 0.000 0.745 90 E HN 0.352 nan 8.360 nan 0.000 0.458 91 R N -0.271 120.337 120.500 0.181 0.000 2.073 91 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 91 R C 2.433 178.807 176.300 0.124 0.000 1.134 91 R CA 1.719 57.896 56.100 0.128 0.000 0.952 91 R CB -0.633 29.722 30.300 0.092 0.000 0.850 91 R HN 0.278 nan 8.270 nan 0.000 0.433 92 G N -0.160 108.747 108.800 0.179 0.000 2.432 92 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 92 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 92 G C 1.208 176.206 174.900 0.164 0.000 1.135 92 G CA 0.521 45.633 45.100 0.021 0.000 0.767 92 G HN 0.371 nan 8.290 nan 0.000 0.550 93 F N 2.183 122.248 119.950 0.191 0.000 2.113 93 F HA -0.004 4.522 4.527 -0.001 0.000 0.297 93 F C 2.343 178.182 175.800 0.067 0.000 1.103 93 F CA 1.386 59.477 58.000 0.150 0.000 1.248 93 F CB -0.242 38.843 39.000 0.142 0.000 0.999 93 F HN 0.048 nan 8.300 nan 0.000 0.475 94 N N 0.742 119.490 118.700 0.080 0.000 2.289 94 N HA -0.162 4.578 4.740 -0.001 0.000 0.184 94 N C 1.371 176.824 175.510 -0.095 0.000 1.016 94 N CA 1.457 54.476 53.050 -0.052 0.000 0.872 94 N CB -0.481 38.030 38.487 0.039 0.000 0.973 94 N HN 0.521 nan 8.380 nan 0.000 0.433 95 E N -0.476 119.683 120.200 -0.068 0.000 2.502 95 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 95 E C 0.811 177.339 176.600 -0.120 0.000 1.062 95 E CA 0.183 56.530 56.400 -0.088 0.000 0.867 95 E CB 0.009 29.662 29.700 -0.078 0.000 0.888 95 E HN 0.359 nan 8.360 nan 0.000 0.510 96 G N 0.851 109.557 108.800 -0.156 0.000 2.168 96 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.263 96 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.263 96 G C 1.006 175.838 174.900 -0.113 0.000 0.977 96 G CA 0.517 45.525 45.100 -0.152 0.000 0.659 96 G HN 0.264 nan 8.290 nan 0.000 0.533 97 V N -0.575 119.254 119.914 -0.140 0.000 2.302 97 V HA 0.246 4.366 4.120 -0.001 0.000 0.243 97 V C 1.406 177.418 176.094 -0.137 0.000 1.036 97 V CA 1.493 63.660 62.300 -0.220 0.000 1.020 97 V CB -0.292 31.284 31.823 -0.413 0.000 0.657 97 V HN 0.332 nan 8.190 nan 0.000 0.453 98 F N 0.203 120.222 119.950 0.115 0.000 2.405 98 F HA 0.265 4.791 4.527 -0.001 0.000 0.355 98 F C 1.408 177.374 175.800 0.277 0.000 1.121 98 F CA -0.417 57.693 58.000 0.182 0.000 1.112 98 F CB 1.456 40.583 39.000 0.211 0.000 1.126 98 F HN -0.139 nan 8.300 nan 0.000 0.481 99 T N 2.215 117.026 114.554 0.428 0.000 2.978 99 T HA 0.281 4.630 4.350 -0.001 0.000 0.262 99 T C 0.510 175.491 174.700 0.468 0.000 1.063 99 T CA 0.791 63.139 62.100 0.413 0.000 1.140 99 T CB 0.149 69.178 68.868 0.269 0.000 0.886 99 T HN 0.661 nan 8.240 nan 0.000 0.470 100 A N -0.222 122.803 122.820 0.342 0.000 2.564 100 A HA 0.860 5.180 4.320 -0.001 0.000 0.291 100 A C -1.435 176.176 177.584 0.044 0.000 1.102 100 A CA -0.406 51.744 52.037 0.189 0.000 0.660 100 A CB 0.613 19.770 19.000 0.262 0.000 1.283 100 A HN 0.339 nan 8.150 nan 0.000 0.430 104 Y N 4.597 124.756 120.300 -0.236 0.000 2.335 104 Y HA 0.685 5.235 4.550 -0.001 0.000 0.323 104 Y C -1.374 174.469 175.900 -0.096 0.000 1.224 104 Y CA -1.336 56.656 58.100 -0.180 0.000 1.241 104 Y CB 0.409 38.725 38.460 -0.240 0.000 1.235 104 Y HN 0.528 nan 8.280 nan 0.000 0.492 118 S N 0.016 115.742 115.700 0.043 0.000 2.625 118 S HA 0.712 5.182 4.470 -0.001 0.000 0.271 118 S C 0.763 175.378 174.600 0.025 0.000 1.161 118 S CA -0.341 57.883 58.200 0.039 0.000 0.820 118 S CB 1.504 64.720 63.200 0.027 0.000 1.137 118 S HN -0.066 nan 8.310 nan 0.000 0.470 119 V N 1.296 121.218 119.914 0.014 0.000 2.295 119 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 119 V C 2.070 178.158 176.094 -0.010 0.000 1.049 119 V CA 2.449 64.747 62.300 -0.004 0.000 1.024 119 V CB -0.954 30.852 31.823 -0.029 0.000 0.648 119 V HN 0.932 nan 8.190 nan 0.000 0.447 120 D N 0.356 120.749 120.400 -0.012 0.000 2.190 120 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 120 D C 2.146 178.444 176.300 -0.004 0.000 0.992 120 D CA 1.607 55.600 54.000 -0.011 0.000 0.854 120 D CB -0.320 40.474 40.800 -0.010 0.000 0.936 120 D HN 0.476 nan 8.370 nan 0.000 0.462 121 A N 0.723 123.545 122.820 0.004 0.000 1.969 121 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 121 A C 2.045 179.632 177.584 0.007 0.000 1.169 121 A CA 1.015 53.056 52.037 0.008 0.000 0.635 121 A CB -0.585 18.425 19.000 0.017 0.000 0.810 121 A HN 0.442 nan 8.150 nan 0.000 0.445 122 I N -5.330 115.242 120.570 0.003 0.000 3.889 122 I HA 0.223 4.393 4.170 -0.001 0.000 0.332 122 I C 1.401 177.512 176.117 -0.011 0.000 1.493 122 I CA -0.244 61.056 61.300 -0.001 0.000 1.158 122 I CB 0.216 38.216 38.000 -0.001 0.000 1.117 122 I HN -0.077 nan 8.210 nan 0.000 0.411 123 M N 1.933 121.526 119.600 -0.011 0.000 2.089 123 M HA -0.084 4.396 4.480 -0.001 0.000 0.257 123 M C -0.297 175.993 176.300 -0.016 0.000 1.071 123 M CA 2.236 57.526 55.300 -0.016 0.000 1.096 123 M CB -2.154 30.437 32.600 -0.015 0.000 1.330 123 M HN 0.206 nan 8.290 nan 0.000 0.403 124 P HA -0.089 nan 4.420 nan 0.000 0.216 124 P C 1.915 179.207 177.300 -0.014 0.000 1.150 124 P CA 1.085 64.180 63.100 -0.009 0.000 0.837 124 P CB -0.109 31.590 31.700 -0.002 0.000 0.786 125 V N -0.537 119.368 119.914 -0.016 0.000 2.307 125 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 125 V C 2.449 178.518 176.094 -0.042 0.000 1.045 125 V CA 1.597 63.882 62.300 -0.025 0.000 1.024 125 V CB -1.233 30.576 31.823 -0.023 0.000 0.651 125 V HN 0.062 nan 8.190 nan 0.000 0.449 126 L N -0.343 120.856 121.223 -0.041 0.000 2.083 126 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 126 L C 2.548 179.387 176.870 -0.052 0.000 1.083 126 L CA 1.609 56.418 54.840 -0.052 0.000 0.752 126 L CB -0.654 41.380 42.059 -0.043 0.000 0.899 126 L HN 0.394 nan 8.230 nan 0.000 0.433 127 E N -0.235 119.942 120.200 -0.039 0.000 2.153 127 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 127 E C 2.208 178.784 176.600 -0.040 0.000 0.988 127 E CA 0.768 57.147 56.400 -0.035 0.000 0.811 127 E CB 0.016 29.701 29.700 -0.024 0.000 0.746 127 E HN 0.227 nan 8.360 nan 0.000 0.466 128 R N 0.793 121.269 120.500 -0.041 0.000 2.073 128 R HA -0.015 4.325 4.340 -0.001 0.000 0.229 128 R C 2.099 178.351 176.300 -0.079 0.000 1.120 128 R CA 1.253 57.328 56.100 -0.041 0.000 0.967 128 R CB -0.140 30.146 30.300 -0.024 0.000 0.862 128 R HN 0.110 nan 8.270 nan 0.000 0.436 129 M N 0.028 119.562 119.600 -0.109 0.000 2.108 129 M HA -0.198 4.282 4.480 -0.001 0.000 0.261 129 M C 2.224 178.430 176.300 -0.155 0.000 1.066 129 M CA 2.157 57.352 55.300 -0.176 0.000 1.107 129 M CB -0.397 32.106 32.600 -0.161 0.000 1.356 129 M HN 0.295 nan 8.290 nan 0.000 0.406 130 E N 0.500 120.639 120.200 -0.101 0.000 2.077 130 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 130 E C 2.012 178.570 176.600 -0.070 0.000 0.989 130 E CA 1.054 57.405 56.400 -0.081 0.000 0.800 130 E CB 0.176 29.842 29.700 -0.057 0.000 0.746 130 E HN 0.246 nan 8.360 nan 0.000 0.452 131 K N 0.748 121.114 120.400 -0.056 0.000 2.057 131 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 131 K C 2.269 178.852 176.600 -0.027 0.000 1.049 131 K CA 1.483 57.750 56.287 -0.034 0.000 0.931 131 K CB -0.320 32.167 32.500 -0.021 0.000 0.714 131 K HN 0.474 nan 8.250 nan 0.000 0.440 132 I N -3.344 117.197 120.570 -0.049 0.000 3.578 132 I HA 0.197 4.366 4.170 -0.001 0.000 0.295 132 I C 0.820 176.930 176.117 -0.012 0.000 1.280 132 I CA 0.748 62.046 61.300 -0.004 0.000 1.347 132 I CB -0.008 38.004 38.000 0.019 0.000 1.051 132 I HN 0.170 nan 8.210 nan 0.000 0.460 133 G N 2.359 111.096 108.800 -0.106 0.000 2.137 133 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.237 133 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.237 133 G C 0.089 174.865 174.900 -0.207 0.000 1.002 133 G CA 0.316 45.359 45.100 -0.095 0.000 0.702 133 G HN 0.538 nan 8.290 nan 0.000 0.515 134 M N 1.937 121.244 119.600 -0.488 0.000 2.120 134 M HA 0.445 4.924 4.480 -0.001 0.000 0.354 134 M C -1.895 174.232 176.300 -0.288 0.000 1.287 134 M CA -2.062 52.847 55.300 -0.652 0.000 1.103 134 M CB 1.013 33.030 32.600 -0.972 0.000 1.623 134 M HN 0.008 nan 8.290 nan 0.000 0.471 135 P HA 0.097 nan 4.420 nan 0.000 0.271 135 P C -1.281 175.974 177.300 -0.076 0.000 1.218 135 P CA -0.369 62.660 63.100 -0.119 0.000 0.780 135 P CB 0.599 32.196 31.700 -0.172 0.000 0.901 136 L N 4.012 125.203 121.223 -0.054 0.000 2.272 136 L HA 0.352 4.692 4.340 -0.001 0.000 0.289 136 L C -0.778 176.073 176.870 -0.033 0.000 1.032 136 L CA -0.327 54.481 54.840 -0.053 0.000 0.810 136 L CB 0.292 42.316 42.059 -0.057 0.000 1.205 136 L HN 0.186 nan 8.230 nan 0.000 0.422 137 L N 6.231 127.421 121.223 -0.054 0.000 2.282 137 L HA 0.585 4.924 4.340 -0.001 0.000 0.288 137 L C -0.754 176.029 176.870 -0.144 0.000 1.033 137 L CA -0.887 53.913 54.840 -0.066 0.000 0.807 137 L CB 1.592 43.619 42.059 -0.053 0.000 1.209 137 L HN 0.298 nan 8.230 nan 0.000 0.423 138 V N 1.902 121.734 119.914 -0.136 0.000 2.409 138 V HA 0.175 4.294 4.120 -0.001 0.000 0.291 138 V C -0.299 175.669 176.094 -0.209 0.000 1.020 138 V CA -0.609 61.583 62.300 -0.179 0.000 0.848 138 V CB 1.495 33.217 31.823 -0.168 0.000 0.990 138 V HN 0.687 nan 8.190 nan 0.000 0.430 139 H N 3.739 122.610 119.070 -0.332 0.000 2.969 139 H HA 0.462 5.017 4.556 -0.001 0.000 0.269 139 H C 0.787 175.861 175.328 -0.423 0.000 1.223 139 H CA -0.118 55.809 56.048 -0.201 0.000 1.400 139 H CB 0.652 30.368 29.762 -0.076 0.000 1.500 139 H HN 0.784 nan 8.280 nan 0.000 0.486 140 G N 5.251 113.742 108.800 -0.515 0.000 2.915 140 G HA2 0.169 4.129 3.960 -0.001 0.000 0.298 140 G HA3 0.169 4.129 3.960 -0.001 0.000 0.298 140 G C -0.652 173.780 174.900 -0.780 0.000 0.837 140 G CA -0.474 43.758 45.100 -1.446 0.000 1.752 140 G HN 0.713 nan 8.290 nan 0.000 0.526 141 E N 0.392 120.303 120.200 -0.482 0.000 2.314 141 E HA 0.356 4.706 4.350 -0.001 0.000 0.272 141 E C -0.541 176.144 176.600 0.141 0.000 0.884 141 E CA -0.955 55.435 56.400 -0.017 0.000 0.753 141 E CB 2.954 32.718 29.700 0.108 0.000 1.213 141 E HN 0.275 nan 8.360 nan 0.000 0.432 142 V N -0.347 119.662 119.914 0.158 0.000 2.567 142 V HA 0.485 4.605 4.120 -0.001 0.000 0.289 142 V C 0.560 176.600 176.094 -0.090 0.000 1.049 142 V CA -0.306 61.991 62.300 -0.005 0.000 0.969 142 V CB 1.154 32.883 31.823 -0.156 0.000 0.995 142 V HN 0.892 nan 8.190 nan 0.000 0.471 143 T N -0.140 114.343 114.554 -0.118 0.000 3.228 143 T HA 0.359 4.708 4.350 -0.001 0.000 0.278 143 T C 0.309 175.064 174.700 0.091 0.000 1.014 143 T CA -0.103 61.998 62.100 0.001 0.000 0.904 143 T CB -1.167 67.726 68.868 0.042 0.000 1.110 143 T HN 0.862 nan 8.240 nan 0.000 0.541 144 H N 0.749 119.848 119.070 0.048 0.000 2.848 144 H HA 0.432 4.988 4.556 -0.001 0.000 0.341 144 H C 1.658 177.006 175.328 0.033 0.000 1.060 144 H CA -0.413 55.657 56.048 0.037 0.000 1.444 144 H CB 1.056 30.839 29.762 0.034 0.000 1.446 144 H HN 0.339 nan 8.280 nan 0.000 0.583 145 A N 3.138 126.050 122.820 0.153 0.000 2.076 145 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 145 A C 1.705 179.340 177.584 0.084 0.000 1.160 145 A CA 1.668 53.758 52.037 0.090 0.000 0.653 145 A CB -0.285 18.751 19.000 0.059 0.000 0.801 145 A HN 0.918 nan 8.150 nan 0.000 0.455 146 D N -0.815 119.646 120.400 0.101 0.000 2.349 146 D HA 0.066 4.706 4.640 -0.001 0.000 0.224 146 D C 0.268 176.622 176.300 0.091 0.000 1.029 146 D CA 0.214 54.265 54.000 0.084 0.000 0.879 146 D CB -0.070 40.777 40.800 0.078 0.000 0.906 146 D HN 0.469 nan 8.370 nan 0.000 0.528 147 I N 1.669 122.298 120.570 0.097 0.000 2.362 147 I HA 0.053 4.222 4.170 -0.001 0.000 0.289 147 I C 0.395 176.554 176.117 0.070 0.000 0.994 147 I CA -0.879 60.468 61.300 0.078 0.000 1.158 147 I CB 1.907 39.941 38.000 0.058 0.000 1.315 147 I HN -0.163 nan 8.210 nan 0.000 0.451 148 D N 5.926 126.375 120.400 0.083 0.000 2.488 148 D HA -0.059 4.581 4.640 -0.001 0.000 0.238 148 D C 1.194 177.547 176.300 0.090 0.000 1.138 148 D CA 0.366 54.431 54.000 0.109 0.000 0.873 148 D CB 1.216 42.105 40.800 0.147 0.000 1.183 148 D HN 0.607 nan 8.370 nan 0.000 0.458 149 I N 3.528 124.123 120.570 0.042 0.000 2.315 149 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 149 I C 1.346 177.352 176.117 -0.185 0.000 1.125 149 I CA 1.194 62.429 61.300 -0.107 0.000 1.392 149 I CB -0.014 37.851 38.000 -0.225 0.000 1.065 149 I HN 0.382 nan 8.210 nan 0.000 0.424 150 F N 0.509 120.472 119.950 0.021 0.000 2.661 150 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 150 F C 1.726 177.512 175.800 -0.024 0.000 1.137 150 F CA 0.577 58.575 58.000 -0.002 0.000 1.454 150 F CB -0.267 38.741 39.000 0.012 0.000 1.103 150 F HN 0.116 nan 8.300 nan 0.000 0.577 151 D N -0.523 119.964 120.400 0.145 0.000 2.339 151 D HA 0.049 4.688 4.640 -0.001 0.000 0.217 151 D C 2.010 178.338 176.300 0.047 0.000 1.050 151 D CA 0.243 54.294 54.000 0.085 0.000 0.856 151 D CB -0.108 40.744 40.800 0.087 0.000 0.922 151 D HN 0.254 nan 8.370 nan 0.000 0.518 152 R N 0.590 121.106 120.500 0.026 0.000 2.115 152 R HA -0.068 4.271 4.340 -0.001 0.000 0.230 152 R C 2.003 178.339 176.300 0.060 0.000 1.111 152 R CA 0.819 56.936 56.100 0.028 0.000 0.976 152 R CB 0.055 30.360 30.300 0.008 0.000 0.870 152 R HN 0.238 nan 8.270 nan 0.000 0.445 153 E N 0.869 121.088 120.200 0.032 0.000 2.047 153 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 153 E C 1.979 178.656 176.600 0.127 0.000 0.987 153 E CA 1.115 57.556 56.400 0.069 0.000 0.799 153 E CB -0.024 29.659 29.700 -0.029 0.000 0.752 153 E HN 0.327 nan 8.360 nan 0.000 0.449 154 A N 1.378 124.233 122.820 0.059 0.000 1.902 154 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 154 A C 2.172 179.790 177.584 0.056 0.000 1.181 154 A CA 1.302 53.372 52.037 0.056 0.000 0.623 154 A CB -0.473 18.549 19.000 0.037 0.000 0.818 154 A HN 0.128 nan 8.150 nan 0.000 0.443 155 R N -1.598 118.936 120.500 0.058 0.000 2.096 155 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 155 R C 1.901 178.216 176.300 0.024 0.000 1.127 155 R CA 1.371 57.490 56.100 0.031 0.000 0.968 155 R CB -1.094 29.220 30.300 0.023 0.000 0.861 155 R HN 0.657 nan 8.270 nan 0.000 0.440 156 F N 1.472 121.378 119.950 -0.072 0.000 2.134 156 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 156 F C 2.155 177.852 175.800 -0.173 0.000 1.097 156 F CA 1.226 59.161 58.000 -0.109 0.000 1.264 156 F CB -0.172 38.778 39.000 -0.084 0.000 1.001 156 F HN -0.135 nan 8.300 nan 0.000 0.479 157 I N 0.784 121.344 120.570 -0.018 0.000 2.163 157 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 157 I C 2.572 178.499 176.117 -0.317 0.000 1.085 157 I CA 2.071 63.212 61.300 -0.265 0.000 1.347 157 I CB -0.795 37.052 38.000 -0.256 0.000 1.044 157 I HN 0.337 nan 8.210 nan 0.000 0.408 158 E N 1.031 121.118 120.200 -0.188 0.000 2.072 158 E HA -0.194 4.156 4.350 -0.001 0.000 0.190 158 E C 2.061 178.563 176.600 -0.163 0.000 0.982 158 E CA 1.735 58.053 56.400 -0.137 0.000 0.803 158 E CB -0.258 29.400 29.700 -0.069 0.000 0.755 158 E HN 0.500 nan 8.360 nan 0.000 0.453 159 S N -0.478 115.098 115.700 -0.207 0.000 2.503 159 S HA 0.122 4.592 4.470 -0.001 0.000 0.215 159 S C 1.637 176.056 174.600 -0.302 0.000 1.003 159 S CA 0.310 58.392 58.200 -0.196 0.000 0.910 159 S CB 0.871 63.990 63.200 -0.134 0.000 0.790 159 S HN 0.196 nan 8.310 nan 0.000 0.514 160 V N 0.246 119.839 119.914 -0.536 0.000 3.102 160 V HA 0.276 4.396 4.120 -0.001 0.000 0.225 160 V C 2.093 177.820 176.094 -0.612 0.000 1.301 160 V CA 0.694 62.581 62.300 -0.688 0.000 1.308 160 V CB -0.350 30.721 31.823 -1.252 0.000 1.129 160 V HN 0.383 nan 8.190 nan 0.000 0.502 161 M N 1.363 120.516 119.600 -0.746 0.000 2.059 161 M HA -0.147 4.333 4.480 -0.001 0.000 0.259 161 M C 1.998 178.188 176.300 -0.184 0.000 1.072 161 M CA 2.458 57.520 55.300 -0.396 0.000 1.117 161 M CB -0.473 31.881 32.600 -0.410 0.000 1.320 161 M HN 0.372 nan 8.290 nan 0.000 0.408 162 E N -0.414 119.682 120.200 -0.172 0.000 2.051 162 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 162 E C -0.782 175.799 176.600 -0.031 0.000 0.991 162 E CA 1.787 58.185 56.400 -0.002 0.000 0.799 162 E CB -1.521 28.186 29.700 0.012 0.000 0.748 162 E HN 0.348 nan 8.360 nan 0.000 0.449 163 P HA -0.129 nan 4.420 nan 0.000 0.216 163 P C 1.490 178.750 177.300 -0.067 0.000 1.150 163 P CA 0.915 63.971 63.100 -0.073 0.000 0.837 163 P CB -0.106 31.534 31.700 -0.099 0.000 0.786 164 L N 0.034 121.201 121.223 -0.094 0.000 1.994 164 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 164 L C 2.236 179.084 176.870 -0.036 0.000 1.071 164 L CA 1.940 56.736 54.840 -0.072 0.000 0.745 164 L CB -1.017 40.987 42.059 -0.092 0.000 0.892 164 L HN -0.189 nan 8.230 nan 0.000 0.431 165 R N -0.918 119.573 120.500 -0.016 0.000 2.148 165 R HA -0.093 4.246 4.340 -0.001 0.000 0.227 165 R C 2.071 178.376 176.300 0.007 0.000 1.103 165 R CA 0.952 57.059 56.100 0.013 0.000 0.983 165 R CB -0.242 30.095 30.300 0.061 0.000 0.874 165 R HN 0.560 nan 8.270 nan 0.000 0.451 166 Q N -0.019 119.782 119.800 0.001 0.000 2.187 166 Q HA -0.047 4.292 4.340 -0.001 0.000 0.199 166 Q C 1.942 177.936 176.000 -0.010 0.000 0.957 166 Q CA 0.785 56.587 55.803 -0.002 0.000 0.857 166 Q CB -0.030 28.707 28.738 -0.002 0.000 0.929 166 Q HN 0.276 nan 8.270 nan 0.000 0.453 167 R N 0.174 120.663 120.500 -0.018 0.000 2.093 167 R HA 0.079 4.418 4.340 -0.001 0.000 0.224 167 R C 0.379 176.667 176.300 -0.019 0.000 1.101 167 R CA 0.505 56.593 56.100 -0.020 0.000 0.979 167 R CB 0.335 30.619 30.300 -0.026 0.000 0.877 167 R HN 0.123 nan 8.270 nan 0.000 0.441 168 L N 1.708 122.919 121.223 -0.020 0.000 2.581 168 L HA 0.206 4.546 4.340 -0.001 0.000 0.241 168 L C 1.037 177.896 176.870 -0.018 0.000 1.265 168 L CA -0.321 54.505 54.840 -0.022 0.000 0.954 168 L CB 1.544 43.586 42.059 -0.029 0.000 1.269 168 L HN 0.169 nan 8.230 nan 0.000 0.475 169 T N -3.077 111.468 114.554 -0.015 0.000 3.035 169 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 169 T C 1.482 176.172 174.700 -0.016 0.000 1.109 169 T CA 0.968 63.061 62.100 -0.012 0.000 1.119 169 T CB 0.262 69.124 68.868 -0.010 0.000 0.900 169 T HN 0.457 nan 8.240 nan 0.000 0.503 170 A N 0.241 123.047 122.820 -0.025 0.000 2.308 170 A HA 0.553 4.872 4.320 -0.001 0.000 0.217 170 A C 0.755 178.311 177.584 -0.046 0.000 1.216 170 A CA -0.475 51.541 52.037 -0.035 0.000 0.864 170 A CB -0.304 18.673 19.000 -0.038 0.000 0.902 170 A HN 0.503 nan 8.150 nan 0.000 0.499 171 L N 0.834 122.034 121.223 -0.038 0.000 2.410 171 L HA 0.236 4.576 4.340 -0.001 0.000 0.273 171 L C -0.001 176.853 176.870 -0.027 0.000 1.152 171 L CA 0.285 55.098 54.840 -0.045 0.000 0.855 171 L CB 0.400 42.437 42.059 -0.037 0.000 1.129 171 L HN 0.136 nan 8.230 nan 0.000 0.463 172 K N 4.210 124.579 120.400 -0.052 0.000 2.258 172 K HA 0.537 4.856 4.320 -0.001 0.000 0.284 172 K C -1.241 175.412 176.600 0.089 0.000 1.051 172 K CA -0.537 55.748 56.287 -0.004 0.000 0.923 172 K CB 1.360 33.739 32.500 -0.203 0.000 1.046 172 K HN 0.435 nan 8.250 nan 0.000 0.474 173 V N 3.517 123.555 119.914 0.206 0.000 2.588 173 V HA 0.260 4.380 4.120 -0.001 0.000 0.304 173 V C -0.524 175.621 176.094 0.086 0.000 1.042 173 V CA -1.041 61.326 62.300 0.112 0.000 0.877 173 V CB 1.981 33.841 31.823 0.062 0.000 0.996 173 V HN 0.424 nan 8.190 nan 0.000 0.425 174 V N 4.836 124.761 119.914 0.017 0.000 2.350 174 V HA 0.360 4.480 4.120 -0.001 0.000 0.276 174 V C -0.215 175.889 176.094 0.018 0.000 1.028 174 V CA -0.346 61.911 62.300 -0.072 0.000 0.860 174 V CB 1.378 33.184 31.823 -0.029 0.000 0.990 174 V HN 0.793 nan 8.190 nan 0.000 0.453 175 F N 4.867 124.733 119.950 -0.140 0.000 2.464 175 F HA 0.279 4.805 4.527 -0.001 0.000 0.353 175 F C 0.975 176.661 175.800 -0.189 0.000 1.191 175 F CA -0.711 57.217 58.000 -0.121 0.000 1.147 175 F CB 0.344 39.317 39.000 -0.045 0.000 1.294 175 F HN 0.548 nan 8.300 nan 0.000 0.583 176 E N 4.162 124.398 120.200 0.059 0.000 2.390 176 E HA -0.033 4.317 4.350 -0.001 0.000 0.261 176 E C 0.178 176.582 176.600 -0.327 0.000 1.076 176 E CA -0.124 56.156 56.400 -0.200 0.000 0.905 176 E CB 0.270 29.768 29.700 -0.336 0.000 0.984 176 E HN 0.725 nan 8.360 nan 0.000 0.427 177 H N -1.177 117.823 119.070 -0.117 0.000 2.284 177 H HA -0.220 4.335 4.556 -0.001 0.000 0.322 177 H C 0.049 175.138 175.328 -0.397 0.000 0.973 177 H CA 0.456 56.359 56.048 -0.242 0.000 1.076 177 H CB -2.675 26.922 29.762 -0.275 0.000 1.596 177 H HN 0.451 nan 8.280 nan 0.000 0.361 178 I N -2.008 118.398 120.570 -0.274 0.000 2.754 178 I HA 0.343 4.513 4.170 -0.001 0.000 0.285 178 I C 1.074 176.938 176.117 -0.422 0.000 1.166 178 I CA 0.324 61.339 61.300 -0.475 0.000 1.417 178 I CB 1.318 38.936 38.000 -0.636 0.000 1.382 178 I HN 0.528 nan 8.210 nan 0.000 0.588 179 T N -0.342 113.961 114.554 -0.420 0.000 3.087 179 T HA 0.204 4.553 4.350 -0.001 0.000 0.283 179 T C 0.498 175.089 174.700 -0.182 0.000 0.956 179 T CA 0.346 62.228 62.100 -0.363 0.000 0.894 179 T CB -0.324 68.263 68.868 -0.467 0.000 1.160 179 T HN 0.911 nan 8.240 nan 0.000 0.532 180 T N -1.113 113.324 114.554 -0.194 0.000 2.907 180 T HA 0.521 4.870 4.350 -0.001 0.000 0.292 180 T C 0.755 175.496 174.700 0.068 0.000 1.043 180 T CA -0.885 61.144 62.100 -0.118 0.000 1.003 180 T CB 2.824 71.543 68.868 -0.249 0.000 1.084 180 T HN -0.004 nan 8.240 nan 0.000 0.483 181 K N 0.739 121.353 120.400 0.356 0.000 2.103 181 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 181 K C 1.102 177.758 176.600 0.093 0.000 1.048 181 K CA 2.212 58.595 56.287 0.160 0.000 0.930 181 K CB -0.435 32.131 32.500 0.110 0.000 0.716 181 K HN 0.723 nan 8.250 nan 0.000 0.444 182 D N 0.211 120.682 120.400 0.119 0.000 2.116 182 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 182 D C 1.778 178.127 176.300 0.081 0.000 0.998 182 D CA 1.803 55.854 54.000 0.086 0.000 0.836 182 D CB -0.090 40.753 40.800 0.072 0.000 0.951 182 D HN 0.363 nan 8.370 nan 0.000 0.449 183 A N 0.556 123.374 122.820 -0.003 0.000 1.930 183 A HA 0.180 4.499 4.320 -0.001 0.000 0.215 183 A C 2.224 179.768 177.584 -0.066 0.000 1.176 183 A CA 1.516 53.508 52.037 -0.075 0.000 0.632 183 A CB -0.780 17.910 19.000 -0.517 0.000 0.819 183 A HN 0.225 nan 8.150 nan 0.000 0.445 184 A N 0.383 123.146 122.820 -0.096 0.000 1.877 184 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 184 A C 1.766 179.281 177.584 -0.114 0.000 1.186 184 A CA 1.949 53.914 52.037 -0.121 0.000 0.620 184 A CB -0.606 18.334 19.000 -0.100 0.000 0.822 184 A HN 0.434 nan 8.150 nan 0.000 0.443 185 D N -1.796 118.580 120.400 -0.040 0.000 2.117 185 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 185 D C 1.690 177.993 176.300 0.005 0.000 0.987 185 D CA 1.480 55.462 54.000 -0.031 0.000 0.829 185 D CB -0.456 40.355 40.800 0.018 0.000 0.961 185 D HN 0.586 nan 8.370 nan 0.000 0.460 186 Y N 1.485 121.770 120.300 -0.025 0.000 2.145 186 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 186 Y C 2.234 178.142 175.900 0.013 0.000 1.145 186 Y CA 1.170 59.287 58.100 0.029 0.000 1.148 186 Y CB -0.358 38.178 38.460 0.126 0.000 0.981 186 Y HN -0.205 nan 8.280 nan 0.000 0.507 187 V N 0.892 120.832 119.914 0.043 0.000 2.307 187 V HA -0.294 3.826 4.120 -0.001 0.000 0.245 187 V C 2.524 178.461 176.094 -0.261 0.000 1.045 187 V CA 2.229 64.497 62.300 -0.055 0.000 1.024 187 V CB -0.790 31.029 31.823 -0.008 0.000 0.651 187 V HN 0.337 nan 8.190 nan 0.000 0.449 188 R N 0.208 120.415 120.500 -0.487 0.000 2.117 188 R HA -0.214 4.125 4.340 -0.001 0.000 0.243 188 R C 1.420 177.540 176.300 -0.301 0.000 1.143 188 R CA 2.120 57.779 56.100 -0.735 0.000 0.968 188 R CB -0.246 29.741 30.300 -0.522 0.000 0.863 188 R HN 0.491 nan 8.270 nan 0.000 0.444 189 D N -0.498 119.784 120.400 -0.197 0.000 2.328 189 D HA 0.115 4.755 4.640 -0.001 0.000 0.221 189 D C 0.461 176.684 176.300 -0.128 0.000 1.072 189 D CA 0.366 54.294 54.000 -0.121 0.000 0.850 189 D CB 0.506 41.244 40.800 -0.104 0.000 0.922 189 D HN 0.348 nan 8.370 nan 0.000 0.516 190 G N 0.484 109.200 108.800 -0.139 0.000 2.525 190 G HA2 0.300 4.259 3.960 -0.001 0.000 0.287 190 G HA3 0.300 4.259 3.960 -0.001 0.000 0.287 190 G C 0.435 175.330 174.900 -0.009 0.000 1.350 190 G CA -0.491 44.525 45.100 -0.140 0.000 1.039 190 G HN 0.197 nan 8.290 nan 0.000 0.513 191 N N -1.927 116.773 118.700 0.001 0.000 2.604 191 N HA 0.140 4.879 4.740 -0.001 0.000 0.297 191 N C 0.950 176.510 175.510 0.084 0.000 1.266 191 N CA -0.245 52.827 53.050 0.037 0.000 0.961 191 N CB 0.570 39.065 38.487 0.014 0.000 1.166 191 N HN 0.646 nan 8.380 nan 0.000 0.601 192 E N -1.049 119.194 120.200 0.072 0.000 2.516 192 E HA -0.058 4.292 4.350 -0.001 0.000 0.199 192 E C 0.481 177.181 176.600 0.167 0.000 1.069 192 E CA 0.488 56.949 56.400 0.100 0.000 0.876 192 E CB -0.184 29.538 29.700 0.036 0.000 0.843 192 E HN 0.465 nan 8.360 nan 0.000 0.530 193 R N 0.331 120.914 120.500 0.139 0.000 2.334 193 R HA 0.252 4.592 4.340 -0.001 0.000 0.220 193 R C -0.279 176.219 176.300 0.330 0.000 0.917 193 R CA -0.133 56.069 56.100 0.170 0.000 1.073 193 R CB 0.332 30.661 30.300 0.048 0.000 1.056 193 R HN 0.092 nan 8.270 nan 0.000 0.506 194 L N 0.007 121.393 121.223 0.273 0.000 2.362 194 L HA 0.734 5.074 4.340 -0.001 0.000 0.275 194 L C -1.005 175.852 176.870 -0.021 0.000 0.998 194 L CA -0.614 54.316 54.840 0.149 0.000 0.820 194 L CB 1.663 43.773 42.059 0.085 0.000 1.270 194 L HN 0.015 nan 8.230 nan 0.000 0.415 195 A N 3.591 126.214 122.820 -0.328 0.000 2.524 195 A HA 1.052 5.372 4.320 -0.001 0.000 0.286 195 A C -1.447 175.916 177.584 -0.369 0.000 1.203 195 A CA -0.133 51.581 52.037 -0.539 0.000 0.736 195 A CB 1.592 19.795 19.000 -1.328 0.000 1.322 195 A HN 1.300 nan 8.150 nan 0.000 0.424 196 A N -0.389 122.130 122.820 -0.502 0.000 2.572 196 A HA 0.840 5.160 4.320 -0.001 0.000 0.295 196 A C -0.241 176.956 177.584 -0.645 0.000 1.072 196 A CA 0.156 51.957 52.037 -0.393 0.000 0.691 196 A CB 1.060 19.937 19.000 -0.205 0.000 1.291 196 A HN 1.968 nan 8.150 nan 0.000 0.404 197 T N -0.851 113.471 114.554 -0.387 0.000 2.945 197 T HA 0.822 5.172 4.350 -0.001 0.000 0.286 197 T C -0.364 174.310 174.700 -0.044 0.000 1.025 197 T CA -0.536 61.426 62.100 -0.230 0.000 1.039 197 T CB 0.902 69.755 68.868 -0.025 0.000 1.068 197 T HN 0.561 nan 8.240 nan 0.000 0.497 198 I N 1.931 122.584 120.570 0.137 0.000 2.607 198 I HA 0.342 4.512 4.170 -0.001 0.000 0.290 198 I C 0.595 176.969 176.117 0.428 0.000 1.129 198 I CA -1.024 60.418 61.300 0.238 0.000 1.042 198 I CB 2.652 40.814 38.000 0.269 0.000 1.242 198 I HN 0.970 nan 8.210 nan 0.000 0.421 199 T N 2.112 116.866 114.554 0.334 0.000 2.849 199 T HA 0.343 4.693 4.350 -0.001 0.000 0.284 199 T C -1.743 173.048 174.700 0.152 0.000 1.004 199 T CA -1.497 60.773 62.100 0.282 0.000 1.021 199 T CB 1.396 70.367 68.868 0.171 0.000 1.013 199 T HN 0.372 nan 8.240 nan 0.000 0.527 200 P HA -0.147 nan 4.420 nan 0.000 0.217 200 P C 1.771 178.945 177.300 -0.210 0.000 1.151 200 P CA 1.117 63.949 63.100 -0.447 0.000 0.828 200 P CB -0.026 31.319 31.700 -0.592 0.000 0.788 201 Q N 0.487 120.132 119.800 -0.258 0.000 2.124 201 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 201 Q C 1.641 177.575 176.000 -0.110 0.000 0.977 201 Q CA 1.811 57.539 55.803 -0.125 0.000 0.850 201 Q CB -1.721 26.854 28.738 -0.272 0.000 0.901 201 Q HN 0.405 nan 8.270 nan 0.000 0.429 202 H N 0.275 119.350 119.070 0.009 0.000 2.524 202 H HA 0.155 4.711 4.556 -0.001 0.000 0.282 202 H C 1.903 177.242 175.328 0.018 0.000 1.016 202 H CA 0.910 56.977 56.048 0.032 0.000 1.270 202 H CB 0.219 29.983 29.762 0.004 0.000 1.394 202 H HN 0.132 nan 8.280 nan 0.000 0.568 203 L N -0.853 120.410 121.223 0.068 0.000 2.202 203 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 203 L C 1.880 178.690 176.870 -0.101 0.000 1.083 203 L CA 0.718 55.553 54.840 -0.007 0.000 0.790 203 L CB -0.050 42.006 42.059 -0.006 0.000 0.942 203 L HN 0.309 nan 8.230 nan 0.000 0.452 204 M N -1.541 117.919 119.600 -0.232 0.000 2.394 204 M HA 0.100 4.580 4.480 -0.001 0.000 0.266 204 M C 0.035 175.964 176.300 -0.617 0.000 1.098 204 M CA 1.193 56.172 55.300 -0.535 0.000 1.149 204 M CB 0.384 32.417 32.600 -0.946 0.000 1.369 204 M HN -0.036 nan 8.290 nan 0.000 0.450 205 F N -0.292 119.620 119.950 -0.064 0.000 2.631 205 F HA 0.371 4.898 4.527 -0.000 0.000 0.328 205 F C -0.005 175.904 175.800 0.181 0.000 1.067 205 F CA -1.371 56.589 58.000 -0.067 0.000 0.969 205 F CB 1.253 40.198 39.000 -0.092 0.000 1.332 205 F HN 0.042 nan 8.300 nan 0.000 0.490 206 N N -1.126 117.961 118.700 0.646 0.000 3.038 206 N HA 0.356 5.096 4.740 -0.001 0.000 0.307 206 N C 0.246 175.947 175.510 0.318 0.000 1.441 206 N CA -1.080 52.199 53.050 0.380 0.000 0.772 206 N CB 0.848 39.492 38.487 0.262 0.000 1.651 206 N HN 0.566 nan 8.380 nan 0.000 0.593 207 R N -0.632 120.004 120.500 0.228 0.000 2.159 207 R HA -0.083 4.256 4.340 -0.001 0.000 0.237 207 R C 0.337 176.695 176.300 0.097 0.000 1.131 207 R CA 1.329 57.547 56.100 0.196 0.000 0.982 207 R CB -0.824 29.620 30.300 0.240 0.000 0.868 207 R HN 0.436 nan 8.270 nan 0.000 0.453 208 N N 1.146 119.854 118.700 0.013 0.000 2.149 208 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 208 N C 1.323 176.748 175.510 -0.142 0.000 1.019 208 N CA 1.540 54.528 53.050 -0.103 0.000 0.857 208 N CB -0.405 37.962 38.487 -0.201 0.000 0.997 208 N HN 0.540 nan 8.380 nan 0.000 0.426 209 H N -0.818 118.250 119.070 -0.003 0.000 2.457 209 H HA 0.050 4.606 4.556 -0.001 0.000 0.294 209 H C 1.929 177.164 175.328 -0.155 0.000 1.064 209 H CA 1.100 57.075 56.048 -0.122 0.000 1.330 209 H CB 0.037 29.637 29.762 -0.270 0.000 1.395 209 H HN 0.198 nan 8.280 nan 0.000 0.541 210 M N -0.257 119.360 119.600 0.028 0.000 2.447 210 M HA 0.043 4.523 4.480 -0.001 0.000 0.264 210 M C 0.563 176.875 176.300 0.020 0.000 1.095 210 M CA 1.307 56.621 55.300 0.024 0.000 1.125 210 M CB 0.553 33.207 32.600 0.091 0.000 1.389 210 M HN 0.255 nan 8.290 nan 0.000 0.459 211 L N -1.026 120.206 121.223 0.015 0.000 2.948 211 L HA 0.278 4.618 4.340 -0.001 0.000 0.259 211 L C -0.031 176.831 176.870 -0.014 0.000 1.136 211 L CA -0.450 54.396 54.840 0.009 0.000 0.959 211 L CB 1.258 43.337 42.059 0.034 0.000 1.370 211 L HN -0.149 nan 8.230 nan 0.000 0.552 212 V N 1.201 121.096 119.914 -0.033 0.000 2.461 212 V HA 0.468 4.587 4.120 -0.001 0.000 0.275 212 V C 1.240 177.314 176.094 -0.033 0.000 1.047 212 V CA 0.623 62.899 62.300 -0.040 0.000 0.955 212 V CB 0.632 32.417 31.823 -0.064 0.000 0.988 212 V HN 0.548 nan 8.190 nan 0.000 0.471 213 G N 3.344 112.129 108.800 -0.025 0.000 2.179 213 G HA2 0.110 4.070 3.960 -0.001 0.000 0.260 213 G HA3 0.110 4.070 3.960 -0.001 0.000 0.260 213 G C 0.565 175.454 174.900 -0.017 0.000 0.977 213 G CA -0.112 44.977 45.100 -0.020 0.000 0.641 213 G HN 2.074 nan 8.290 nan 0.000 0.533 214 G N -2.567 106.221 108.800 -0.019 0.000 2.350 214 G HA2 0.496 4.456 3.960 -0.001 0.000 0.305 214 G HA3 0.496 4.456 3.960 -0.001 0.000 0.305 214 G C -0.937 173.951 174.900 -0.021 0.000 1.479 214 G CA 0.262 45.351 45.100 -0.019 0.000 0.949 214 G HN 1.604 nan 8.290 nan 0.000 0.651 215 V N 0.784 120.682 119.914 -0.026 0.000 2.465 215 V HA 0.742 4.862 4.120 -0.001 0.000 0.279 215 V C 0.258 176.330 176.094 -0.037 0.000 1.045 215 V CA -0.707 61.574 62.300 -0.032 0.000 0.938 215 V CB 0.941 32.734 31.823 -0.049 0.000 0.986 215 V HN 0.660 nan 8.190 nan 0.000 0.467 216 R N 7.877 128.362 120.500 -0.027 0.000 2.423 216 R HA 0.339 4.679 4.340 -0.001 0.000 0.293 216 R C -1.913 174.375 176.300 -0.021 0.000 1.196 216 R CA -1.624 54.465 56.100 -0.018 0.000 1.262 216 R CB 1.183 31.472 30.300 -0.017 0.000 1.116 216 R HN 0.618 nan 8.270 nan 0.000 0.566 217 P HA -0.158 nan 4.420 nan 0.000 0.223 217 P C 0.466 177.701 177.300 -0.108 0.000 1.151 217 P CA 1.101 64.118 63.100 -0.138 0.000 0.787 217 P CB 0.234 31.771 31.700 -0.270 0.000 0.788 218 H N -0.638 118.487 119.070 0.092 0.000 2.546 218 H HA 0.124 4.680 4.556 -0.001 0.000 0.277 218 H C 1.754 177.194 175.328 0.188 0.000 1.004 218 H CA 0.697 56.828 56.048 0.138 0.000 1.231 218 H CB -0.137 29.693 29.762 0.114 0.000 1.382 218 H HN 0.249 nan 8.280 nan 0.000 0.580 219 L N -0.214 121.130 121.223 0.202 0.000 2.640 219 L HA 0.042 4.382 4.340 -0.001 0.000 0.230 219 L C 0.242 177.194 176.870 0.136 0.000 1.123 219 L CA -0.229 54.715 54.840 0.174 0.000 0.900 219 L CB 0.097 42.191 42.059 0.059 0.000 1.146 219 L HN 0.090 nan 8.230 nan 0.000 0.484 220 Y N 2.294 122.600 120.300 0.010 0.000 2.393 220 Y HA 0.328 4.878 4.550 -0.001 0.000 0.338 220 Y C 0.169 176.063 175.900 -0.010 0.000 1.029 220 Y CA -1.300 56.790 58.100 -0.017 0.000 1.239 220 Y CB 0.381 38.811 38.460 -0.049 0.000 1.170 220 Y HN 0.210 nan 8.280 nan 0.000 0.515 221 C N 5.437 124.414 119.300 -0.539 0.000 3.318 221 C HA 0.780 5.240 4.460 -0.001 0.000 0.322 221 C C -1.486 173.225 174.990 -0.465 0.000 1.398 221 C CA -1.622 57.136 59.018 -0.433 0.000 1.339 221 C CB 0.871 28.498 27.740 -0.189 0.000 1.668 221 C HN 0.831 nan 8.230 nan 0.000 0.462 222 L N 1.361 122.408 121.223 -0.292 0.000 2.346 222 L HA 0.623 4.962 4.340 -0.001 0.000 0.274 222 L C -2.376 174.307 176.870 -0.312 0.000 1.007 222 L CA -1.779 52.936 54.840 -0.208 0.000 0.818 222 L CB 1.985 44.017 42.059 -0.046 0.000 1.284 222 L HN 0.477 nan 8.230 nan 0.000 0.424 223 P HA 0.121 nan 4.420 nan 0.000 0.271 223 P C -0.183 177.031 177.300 -0.145 0.000 1.218 223 P CA -0.265 62.660 63.100 -0.291 0.000 0.780 223 P CB 0.710 32.184 31.700 -0.378 0.000 0.901 224 I N 2.693 123.159 120.570 -0.173 0.000 2.815 224 I HA -0.084 4.086 4.170 -0.001 0.000 0.291 224 I C 0.340 176.497 176.117 0.066 0.000 1.209 224 I CA 0.016 61.231 61.300 -0.141 0.000 1.431 224 I CB 0.203 37.988 38.000 -0.360 0.000 1.351 224 I HN 0.188 nan 8.210 nan 0.000 0.585 225 L N 8.020 129.333 121.223 0.149 0.000 2.593 225 L HA -0.054 4.286 4.340 -0.001 0.000 0.287 225 L C 0.375 177.449 176.870 0.340 0.000 1.243 225 L CA 0.536 55.527 54.840 0.251 0.000 0.890 225 L CB -0.248 41.929 42.059 0.197 0.000 1.134 225 L HN 0.579 nan 8.230 nan 0.000 0.502 226 K N 3.393 123.982 120.400 0.316 0.000 2.288 226 K HA 0.417 4.736 4.320 -0.001 0.000 0.234 226 K C -0.246 176.521 176.600 0.278 0.000 1.037 226 K CA -0.990 55.493 56.287 0.326 0.000 0.914 226 K CB 0.689 33.285 32.500 0.159 0.000 1.197 226 K HN 0.452 nan 8.250 nan 0.000 0.471 227 R N 1.360 122.020 120.500 0.268 0.000 2.784 227 R HA -0.054 4.286 4.340 -0.001 0.000 0.266 227 R C 1.175 177.567 176.300 0.154 0.000 1.044 227 R CA 0.250 56.446 56.100 0.160 0.000 1.151 227 R CB 0.259 30.627 30.300 0.113 0.000 1.037 227 R HN 0.670 nan 8.270 nan 0.000 0.478 228 N N 3.045 121.791 118.700 0.077 0.000 2.137 228 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 228 N C 1.775 177.293 175.510 0.013 0.000 1.017 228 N CA 1.995 55.084 53.050 0.065 0.000 0.859 228 N CB -0.265 38.246 38.487 0.040 0.000 1.002 228 N HN 0.713 nan 8.380 nan 0.000 0.428 229 I N -1.363 119.163 120.570 -0.074 0.000 2.335 229 I HA -0.228 3.942 4.170 -0.001 0.000 0.251 229 I C 1.965 177.967 176.117 -0.192 0.000 1.129 229 I CA 1.409 62.611 61.300 -0.163 0.000 1.402 229 I CB -0.615 37.233 38.000 -0.254 0.000 1.069 229 I HN 0.105 nan 8.210 nan 0.000 0.424 230 H N 0.828 119.911 119.070 0.021 0.000 2.363 230 H HA -0.107 4.448 4.556 -0.001 0.000 0.301 230 H C 2.171 177.512 175.328 0.020 0.000 1.074 230 H CA 1.853 57.912 56.048 0.017 0.000 1.354 230 H CB -0.374 29.410 29.762 0.035 0.000 1.397 230 H HN 0.577 nan 8.280 nan 0.000 0.516 231 Q N 0.693 120.587 119.800 0.157 0.000 2.096 231 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 231 Q C 1.962 177.989 176.000 0.046 0.000 0.982 231 Q CA 1.346 57.216 55.803 0.113 0.000 0.850 231 Q CB 0.270 29.088 28.738 0.133 0.000 0.901 231 Q HN 0.320 nan 8.270 nan 0.000 0.422 232 Q N -0.163 119.651 119.800 0.022 0.000 2.119 232 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 232 Q C 1.994 177.976 176.000 -0.029 0.000 0.972 232 Q CA 1.449 57.245 55.803 -0.012 0.000 0.847 232 Q CB -0.523 28.202 28.738 -0.021 0.000 0.903 232 Q HN 0.500 nan 8.270 nan 0.000 0.433 233 A N 0.749 123.554 122.820 -0.025 0.000 1.933 233 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 233 A C 2.249 179.806 177.584 -0.045 0.000 1.175 233 A CA 1.132 53.149 52.037 -0.035 0.000 0.628 233 A CB -0.666 18.323 19.000 -0.018 0.000 0.814 233 A HN 0.321 nan 8.150 nan 0.000 0.444 234 L N -1.283 119.924 121.223 -0.027 0.000 2.027 234 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 234 L C 2.845 179.668 176.870 -0.079 0.000 1.074 234 L CA 1.502 56.316 54.840 -0.042 0.000 0.745 234 L CB -0.538 41.517 42.059 -0.006 0.000 0.898 234 L HN 0.319 nan 8.230 nan 0.000 0.433 235 R N -0.097 120.353 120.500 -0.084 0.000 2.091 235 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 235 R C 2.247 178.451 176.300 -0.159 0.000 1.136 235 R CA 1.235 57.247 56.100 -0.146 0.000 0.959 235 R CB -0.281 29.953 30.300 -0.112 0.000 0.856 235 R HN 0.349 nan 8.270 nan 0.000 0.437 236 E N 0.711 120.849 120.200 -0.104 0.000 2.150 236 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 236 E C 2.000 178.544 176.600 -0.092 0.000 0.985 236 E CA 0.749 57.096 56.400 -0.089 0.000 0.814 236 E CB -0.172 29.490 29.700 -0.064 0.000 0.752 236 E HN 0.171 nan 8.360 nan 0.000 0.466 237 L N 1.182 122.346 121.223 -0.098 0.000 2.005 237 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 237 L C 2.533 179.380 176.870 -0.038 0.000 1.072 237 L CA 1.535 56.322 54.840 -0.089 0.000 0.744 237 L CB -0.705 41.288 42.059 -0.110 0.000 0.895 237 L HN 0.068 nan 8.230 nan 0.000 0.433 238 V N -2.174 117.677 119.914 -0.105 0.000 2.407 238 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 238 V C 2.442 178.434 176.094 -0.171 0.000 1.055 238 V CA 1.494 63.703 62.300 -0.152 0.000 1.049 238 V CB -1.912 29.606 31.823 -0.509 0.000 0.662 238 V HN 0.429 nan 8.190 nan 0.000 0.455 239 A N 1.382 124.063 122.820 -0.231 0.000 2.066 239 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 239 A C 2.502 180.101 177.584 0.024 0.000 1.157 239 A CA 1.839 53.814 52.037 -0.103 0.000 0.670 239 A CB -0.807 18.124 19.000 -0.115 0.000 0.804 239 A HN 0.954 nan 8.150 nan 0.000 0.453 240 S N -1.747 113.929 115.700 -0.041 0.000 2.453 240 S HA 0.288 4.757 4.470 -0.001 0.000 0.231 240 S C 1.603 176.043 174.600 -0.267 0.000 1.005 240 S CA 1.307 59.474 58.200 -0.055 0.000 0.949 240 S CB -0.411 62.782 63.200 -0.012 0.000 0.774 240 S HN 1.865 nan 8.310 nan 0.000 0.510 241 G N 0.403 108.956 108.800 -0.411 0.000 2.175 241 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 241 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 241 G C -0.056 174.772 174.900 -0.120 0.000 0.982 241 G CA -0.099 44.602 45.100 -0.665 0.000 0.641 241 G HN 0.684 nan 8.290 nan 0.000 0.527 242 F N 2.837 122.719 119.950 -0.113 0.000 2.548 242 F HA 0.194 4.721 4.527 -0.000 0.000 0.403 242 F C 1.336 177.152 175.800 0.028 0.000 1.004 242 F CA 0.506 58.487 58.000 -0.032 0.000 1.177 242 F CB 0.580 39.564 39.000 -0.026 0.000 0.974 242 F HN 0.252 nan 8.300 nan 0.000 0.541 243 N N 5.289 123.637 118.700 -0.586 0.000 2.270 243 N HA 0.001 4.741 4.740 -0.001 0.000 0.198 243 N C 0.386 175.668 175.510 -0.381 0.000 1.117 243 N CA 0.285 53.139 53.050 -0.326 0.000 0.845 243 N CB -0.155 38.222 38.487 -0.183 0.000 0.980 243 N HN 0.726 nan 8.380 nan 0.000 0.486 244 R N 0.589 120.577 120.500 -0.853 0.000 2.633 244 R HA 0.217 4.557 4.340 -0.001 0.000 0.348 244 R C -0.311 175.899 176.300 -0.150 0.000 1.100 244 R CA -0.218 55.642 56.100 -0.399 0.000 1.068 244 R CB 0.774 30.851 30.300 -0.372 0.000 1.351 244 R HN 0.159 nan 8.270 nan 0.000 0.575 245 V N -1.479 118.435 119.914 0.000 0.000 2.680 245 V HA 0.798 4.918 4.120 -0.001 0.000 0.309 245 V C -0.612 175.486 176.094 0.007 0.000 1.052 245 V CA -1.072 61.210 62.300 -0.030 0.000 0.908 245 V CB 1.196 33.184 31.823 0.275 0.000 1.001 245 V HN 0.158 nan 8.190 nan 0.000 0.431 246 F N 1.526 121.383 119.950 -0.155 0.000 2.745 246 F HA 0.697 5.223 4.527 -0.000 0.000 0.316 246 F C -0.844 174.428 175.800 -0.881 0.000 1.155 246 F CA -1.540 56.061 58.000 -0.665 0.000 0.937 246 F CB 1.658 40.379 39.000 -0.465 0.000 1.361 246 F HN 0.675 nan 8.300 nan 0.000 0.472 247 L N 1.673 122.339 121.223 -0.927 0.000 2.462 247 L HA 0.607 4.947 4.340 -0.001 0.000 0.272 247 L C -0.078 176.853 176.870 0.102 0.000 1.166 247 L CA 0.302 54.784 54.840 -0.596 0.000 0.880 247 L CB 0.256 42.029 42.059 -0.476 0.000 1.142 247 L HN 0.978 nan 8.230 nan 0.000 0.473 248 G N 1.801 110.715 108.800 0.191 0.000 2.575 248 G HA2 0.278 4.237 3.960 -0.001 0.000 0.279 248 G HA3 0.278 4.237 3.960 -0.001 0.000 0.279 248 G C 0.497 175.544 174.900 0.244 0.000 1.460 248 G CA 0.255 45.508 45.100 0.255 0.000 1.214 248 G HN 0.718 nan 8.290 nan 0.000 0.582 249 T N -0.416 114.253 114.554 0.191 0.000 2.867 249 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 249 T C 1.194 175.936 174.700 0.069 0.000 1.057 249 T CA 1.214 63.408 62.100 0.157 0.000 1.136 249 T CB -0.179 68.727 68.868 0.064 0.000 0.874 249 T HN 0.634 nan 8.240 nan 0.000 0.466 250 D N 1.100 121.536 120.400 0.060 0.000 2.737 250 D HA -0.168 4.472 4.640 -0.001 0.000 0.233 250 D C -0.171 176.249 176.300 0.201 0.000 1.155 250 D CA 0.659 54.721 54.000 0.104 0.000 0.667 250 D CB -1.751 38.994 40.800 -0.092 0.000 1.060 250 D HN 0.566 nan 8.370 nan 0.000 0.427 251 S N -0.375 115.431 115.700 0.176 0.000 2.546 251 S HA 0.417 4.886 4.470 -0.001 0.000 0.290 251 S C 0.165 174.953 174.600 0.313 0.000 1.262 251 S CA 0.468 58.778 58.200 0.183 0.000 1.083 251 S CB 0.314 63.602 63.200 0.148 0.000 0.859 251 S HN 0.639 nan 8.310 nan 0.000 0.495 252 A N 7.246 130.216 122.820 0.250 0.000 3.156 252 A HA 0.511 4.831 4.320 -0.001 0.000 0.311 252 A C -2.894 174.684 177.584 -0.011 0.000 1.129 252 A CA -1.225 50.878 52.037 0.110 0.000 0.809 252 A CB 0.879 19.897 19.000 0.030 0.000 1.257 252 A HN 0.627 nan 8.150 nan 0.000 0.491 253 P HA 0.364 nan 4.420 nan 0.000 0.279 253 P C -0.959 176.063 177.300 -0.464 0.000 1.239 253 P CA 0.443 63.418 63.100 -0.209 0.000 0.789 253 P CB 0.785 32.209 31.700 -0.460 0.000 0.933 254 H N 0.297 119.362 119.070 -0.009 0.000 2.806 254 H HA 0.418 4.974 4.556 -0.001 0.000 0.367 254 H C -0.019 175.313 175.328 0.006 0.000 1.136 254 H CA -0.750 55.301 56.048 0.006 0.000 1.178 254 H CB 2.301 32.087 29.762 0.039 0.000 1.718 254 H HN 0.502 nan 8.280 nan 0.000 0.540 255 A N 1.999 124.890 122.820 0.119 0.000 2.555 255 A HA -0.035 4.284 4.320 -0.001 0.000 0.233 255 A C 1.813 179.468 177.584 0.120 0.000 1.060 255 A CA 0.266 52.358 52.037 0.092 0.000 0.759 255 A CB 0.166 19.221 19.000 0.091 0.000 0.995 255 A HN 0.949 nan 8.150 nan 0.000 0.506 256 R N 0.372 120.924 120.500 0.086 0.000 2.096 256 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 256 R C 1.128 177.379 176.300 -0.082 0.000 1.139 256 R CA 2.504 58.616 56.100 0.020 0.000 0.952 256 R CB -0.366 29.860 30.300 -0.124 0.000 0.854 256 R HN 0.944 nan 8.270 nan 0.000 0.436 257 H N -0.740 118.372 119.070 0.070 0.000 2.547 257 H HA 0.166 4.722 4.556 -0.001 0.000 0.266 257 H C 1.480 176.821 175.328 0.020 0.000 0.988 257 H CA 0.193 56.264 56.048 0.039 0.000 1.147 257 H CB 0.437 30.216 29.762 0.029 0.000 1.365 257 H HN 0.091 nan 8.280 nan 0.000 0.589 258 R N 0.161 120.725 120.500 0.106 0.000 2.210 258 R HA 0.066 4.405 4.340 -0.001 0.000 0.203 258 R C 1.381 177.666 176.300 -0.024 0.000 1.010 258 R CA 0.358 56.485 56.100 0.044 0.000 1.008 258 R CB 0.273 30.613 30.300 0.066 0.000 0.923 258 R HN 0.222 nan 8.270 nan 0.000 0.469 259 K N 1.161 121.552 120.400 -0.015 0.000 2.098 259 K HA 0.018 4.337 4.320 -0.001 0.000 0.203 259 K C 0.344 176.841 176.600 -0.172 0.000 1.051 259 K CA 0.779 57.002 56.287 -0.107 0.000 0.957 259 K CB 0.186 32.619 32.500 -0.112 0.000 0.738 259 K HN 0.242 nan 8.250 nan 0.000 0.447 260 E N 1.924 122.046 120.200 -0.129 0.000 1.998 260 E HA 0.127 4.477 4.350 -0.001 0.000 0.257 260 E C -0.493 176.088 176.600 -0.032 0.000 1.038 260 E CA -0.383 55.950 56.400 -0.112 0.000 0.869 260 E CB 0.607 30.239 29.700 -0.114 0.000 1.135 260 E HN 0.162 nan 8.360 nan 0.000 0.430 261 S N -0.292 115.379 115.700 -0.049 0.000 2.661 261 S HA 0.156 4.626 4.470 -0.001 0.000 0.268 261 S C 0.796 175.367 174.600 -0.049 0.000 1.162 261 S CA -0.330 57.858 58.200 -0.020 0.000 0.817 261 S CB 0.914 64.110 63.200 -0.007 0.000 1.141 261 S HN 0.244 nan 8.310 nan 0.000 0.477 262 S N -0.922 114.756 115.700 -0.038 0.000 2.481 262 S HA 0.074 4.543 4.470 -0.001 0.000 0.231 262 S C 0.796 175.353 174.600 -0.072 0.000 0.996 262 S CA 0.594 58.764 58.200 -0.050 0.000 0.942 262 S CB -0.797 62.382 63.200 -0.034 0.000 0.768 262 S HN 1.331 nan 8.310 nan 0.000 0.520 263 C N 2.433 121.687 119.300 -0.077 0.000 3.123 263 C HA 0.694 5.154 4.460 -0.001 0.000 0.284 263 C C 0.705 175.628 174.990 -0.113 0.000 1.076 263 C CA -0.750 58.209 59.018 -0.098 0.000 1.416 263 C CB -0.477 27.223 27.740 -0.067 0.000 1.841 263 C HN 0.583 nan 8.230 nan 0.000 0.501 264 G N 3.406 112.105 108.800 -0.168 0.000 2.365 264 G HA2 0.402 4.361 3.960 -0.001 0.000 0.249 264 G HA3 0.402 4.361 3.960 -0.001 0.000 0.249 264 G C 0.356 175.191 174.900 -0.109 0.000 1.288 264 G CA 0.010 45.012 45.100 -0.163 0.000 0.887 264 G HN 0.940 nan 8.290 nan 0.000 0.524 265 C N 1.438 120.648 119.300 -0.151 0.000 2.676 265 C HA 0.508 4.967 4.460 -0.001 0.000 0.416 265 C C 1.329 176.265 174.990 -0.090 0.000 1.299 265 C CA -0.346 58.517 59.018 -0.260 0.000 2.048 265 C CB -0.030 27.213 27.740 -0.827 0.000 2.713 265 C HN 0.909 nan 8.230 nan 0.000 0.624 266 A N 2.385 125.187 122.820 -0.031 0.000 2.366 266 A HA 0.674 4.993 4.320 -0.001 0.000 0.272 266 A C 0.493 178.095 177.584 0.030 0.000 1.135 266 A CA 0.495 52.469 52.037 -0.106 0.000 0.804 266 A CB -0.245 18.579 19.000 -0.293 0.000 1.064 266 A HN 1.920 nan 8.150 nan 0.000 0.499 267 G N 0.304 109.145 108.800 0.067 0.000 2.312 267 G HA2 0.339 4.299 3.960 -0.001 0.000 0.322 267 G HA3 0.339 4.299 3.960 -0.001 0.000 0.322 267 G C -0.915 174.098 174.900 0.188 0.000 1.645 267 G CA -0.531 44.663 45.100 0.157 0.000 0.919 267 G HN 1.084 nan 8.290 nan 0.000 0.699 268 C N 1.982 121.337 119.300 0.091 0.000 2.295 268 C HA 0.571 5.030 4.460 -0.001 0.000 0.331 268 C C 0.389 175.466 174.990 0.146 0.000 1.280 268 C CA -0.551 58.518 59.018 0.085 0.000 1.746 268 C CB 0.265 27.877 27.740 -0.212 0.000 2.328 268 C HN 0.652 nan 8.230 nan 0.000 0.521 269 F N 5.637 125.631 119.950 0.073 0.000 2.515 269 F HA 0.264 4.791 4.527 -0.001 0.000 0.353 269 F C 0.965 176.793 175.800 0.048 0.000 1.213 269 F CA -0.844 57.178 58.000 0.037 0.000 1.194 269 F CB -0.196 38.816 39.000 0.021 0.000 1.488 269 F HN 0.724 nan 8.300 nan 0.000 0.619 270 N N 2.772 121.318 118.700 -0.258 0.000 2.184 270 N HA 0.136 4.876 4.740 -0.001 0.000 0.206 270 N C 1.388 176.731 175.510 -0.279 0.000 1.151 270 N CA 0.497 53.396 53.050 -0.252 0.000 0.878 270 N CB -0.320 37.942 38.487 -0.376 0.000 1.014 270 N HN 0.324 nan 8.380 nan 0.000 0.512 271 A N 1.733 124.288 122.820 -0.441 0.000 1.917 271 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 271 A C -0.146 177.362 177.584 -0.127 0.000 1.182 271 A CA 1.412 53.322 52.037 -0.210 0.000 0.633 271 A CB -1.546 17.399 19.000 -0.092 0.000 0.819 271 A HN 0.316 nan 8.150 nan 0.000 0.448 272 P HA -0.076 nan 4.420 nan 0.000 0.220 272 P C 1.166 178.474 177.300 0.012 0.000 1.148 272 P CA 1.974 65.014 63.100 -0.100 0.000 0.803 272 P CB -0.072 31.452 31.700 -0.293 0.000 0.782 273 T N -5.943 108.612 114.554 0.002 0.000 3.004 273 T HA 0.465 4.815 4.350 -0.001 0.000 0.266 273 T C 1.673 176.440 174.700 0.112 0.000 0.986 273 T CA 0.354 62.500 62.100 0.076 0.000 0.902 273 T CB -0.430 68.489 68.868 0.085 0.000 1.118 273 T HN -0.069 nan 8.240 nan 0.000 0.522 274 A N 2.061 124.944 122.820 0.105 0.000 1.865 274 A HA 0.089 4.409 4.320 -0.001 0.000 0.217 274 A C 2.172 179.893 177.584 0.227 0.000 1.191 274 A CA 1.593 53.673 52.037 0.072 0.000 0.623 274 A CB -0.956 18.124 19.000 0.134 0.000 0.826 274 A HN 0.417 nan 8.150 nan 0.000 0.444 275 L N 0.028 121.479 121.223 0.380 0.000 2.017 275 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 275 L C 2.487 179.585 176.870 0.380 0.000 1.073 275 L CA 2.376 57.500 54.840 0.473 0.000 0.745 275 L CB -1.082 41.144 42.059 0.278 0.000 0.894 275 L HN 0.330 nan 8.230 nan 0.000 0.432 276 G N -2.002 106.946 108.800 0.247 0.000 2.432 276 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 276 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 276 G C 1.594 176.600 174.900 0.177 0.000 1.135 276 G CA 0.907 46.135 45.100 0.213 0.000 0.767 276 G HN 0.474 nan 8.290 nan 0.000 0.550 277 S N -0.180 115.603 115.700 0.139 0.000 2.368 277 S HA -0.052 4.417 4.470 -0.001 0.000 0.224 277 S C 2.001 176.650 174.600 0.080 0.000 1.029 277 S CA 0.824 59.057 58.200 0.056 0.000 0.988 277 S CB -0.425 62.767 63.200 -0.012 0.000 0.838 277 S HN 0.550 nan 8.310 nan 0.000 0.462 278 Y N 1.762 122.189 120.300 0.212 0.000 2.145 278 Y HA -0.205 4.344 4.550 -0.001 0.000 0.286 278 Y C 2.763 178.784 175.900 0.201 0.000 1.145 278 Y CA 0.742 59.031 58.100 0.315 0.000 1.148 278 Y CB -0.519 38.265 38.460 0.540 0.000 0.981 278 Y HN 0.283 nan 8.280 nan 0.000 0.507 279 A N -0.228 122.612 122.820 0.032 0.000 1.917 279 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 279 A C 2.233 179.562 177.584 -0.425 0.000 1.182 279 A CA 2.425 53.964 52.037 -0.830 0.000 0.633 279 A CB -1.296 16.930 19.000 -1.290 0.000 0.819 279 A HN 0.429 nan 8.150 nan 0.000 0.448 280 T N -0.440 114.087 114.554 -0.044 0.000 2.708 280 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 280 T C 1.898 176.639 174.700 0.069 0.000 1.037 280 T CA 1.594 63.780 62.100 0.144 0.000 1.146 280 T CB -0.450 68.519 68.868 0.168 0.000 0.865 280 T HN 0.177 nan 8.240 nan 0.000 0.435 281 V N 0.741 120.687 119.914 0.052 0.000 2.261 281 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 281 V C 2.124 178.192 176.094 -0.045 0.000 1.047 281 V CA 1.738 64.029 62.300 -0.015 0.000 1.015 281 V CB -0.790 31.006 31.823 -0.045 0.000 0.642 281 V HN 0.395 nan 8.190 nan 0.000 0.446 282 F N 0.365 120.267 119.950 -0.079 0.000 2.161 282 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 282 F C 2.529 178.285 175.800 -0.073 0.000 1.089 282 F CA 2.059 60.015 58.000 -0.074 0.000 1.282 282 F CB -0.369 38.583 39.000 -0.080 0.000 1.010 282 F HN 0.199 nan 8.300 nan 0.000 0.485 283 E N 0.419 120.664 120.200 0.075 0.000 2.051 283 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 283 E C 1.997 178.642 176.600 0.074 0.000 0.991 283 E CA 1.435 57.886 56.400 0.084 0.000 0.799 283 E CB -0.096 29.714 29.700 0.183 0.000 0.748 283 E HN 0.487 nan 8.360 nan 0.000 0.449 284 E N -0.351 119.881 120.200 0.053 0.000 2.160 284 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 284 E C 1.600 178.202 176.600 0.004 0.000 0.991 284 E CA 0.872 57.287 56.400 0.024 0.000 0.810 284 E CB 0.035 29.738 29.700 0.004 0.000 0.742 284 E HN 0.312 nan 8.360 nan 0.000 0.466 285 M N 0.671 120.261 119.600 -0.018 0.000 2.563 285 M HA 0.045 4.525 4.480 -0.001 0.000 0.231 285 M C -0.173 176.136 176.300 0.014 0.000 1.136 285 M CA 0.250 55.530 55.300 -0.032 0.000 1.026 285 M CB -0.433 32.098 32.600 -0.116 0.000 1.597 285 M HN 0.017 nan 8.290 nan 0.000 0.495 286 N N 1.014 119.737 118.700 0.038 0.000 2.727 286 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 286 N C 0.195 175.751 175.510 0.077 0.000 1.048 286 N CA 0.923 54.005 53.050 0.053 0.000 0.714 286 N CB -1.267 37.244 38.487 0.040 0.000 0.959 286 N HN 0.529 nan 8.380 nan 0.000 0.544 287 A N -0.603 122.290 122.820 0.122 0.000 2.605 287 A HA 0.359 4.679 4.320 -0.001 0.000 0.292 287 A C 1.522 179.280 177.584 0.290 0.000 1.055 287 A CA -0.426 51.743 52.037 0.220 0.000 0.969 287 A CB 0.268 19.436 19.000 0.280 0.000 1.236 287 A HN 0.216 nan 8.150 nan 0.000 0.534 288 L N 0.251 121.563 121.223 0.147 0.000 2.261 288 L HA -0.222 4.117 4.340 -0.001 0.000 0.216 288 L C 2.967 179.863 176.870 0.044 0.000 1.114 288 L CA 1.494 56.379 54.840 0.076 0.000 0.777 288 L CB -0.155 41.886 42.059 -0.030 0.000 0.910 288 L HN 0.739 nan 8.230 nan 0.000 0.440 289 Q N -0.461 119.305 119.800 -0.057 0.000 2.368 289 Q HA -0.233 4.107 4.340 -0.001 0.000 0.210 289 Q C 0.977 176.873 176.000 -0.173 0.000 0.982 289 Q CA 1.572 57.276 55.803 -0.165 0.000 0.884 289 Q CB -0.439 28.132 28.738 -0.280 0.000 0.933 289 Q HN 0.595 nan 8.270 nan 0.000 0.460 290 H N -1.252 117.921 119.070 0.171 0.000 2.652 290 H HA 0.135 4.691 4.556 -0.001 0.000 0.274 290 H C 1.051 176.397 175.328 0.030 0.000 1.021 290 H CA -0.210 55.947 56.048 0.183 0.000 1.187 290 H CB -0.081 29.876 29.762 0.324 0.000 1.505 290 H HN 0.211 nan 8.280 nan 0.000 0.530 291 F N 2.467 122.257 119.950 -0.265 0.000 2.084 291 F HA -0.116 4.410 4.527 -0.001 0.000 0.296 291 F C 2.467 178.069 175.800 -0.329 0.000 1.111 291 F CA 1.745 59.294 58.000 -0.751 0.000 1.224 291 F CB -0.039 38.590 39.000 -0.618 0.000 0.991 291 F HN 0.096 nan 8.300 nan 0.000 0.471 292 E N 0.245 120.277 120.200 -0.279 0.000 2.070 292 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 292 E C 2.236 178.725 176.600 -0.185 0.000 1.004 292 E CA 1.401 57.634 56.400 -0.279 0.000 0.805 292 E CB -0.431 29.221 29.700 -0.079 0.000 0.744 292 E HN 0.463 nan 8.360 nan 0.000 0.451 293 A N 0.419 123.208 122.820 -0.052 0.000 1.902 293 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 293 A C 2.027 179.623 177.584 0.020 0.000 1.181 293 A CA 1.366 53.409 52.037 0.010 0.000 0.623 293 A CB -0.913 18.139 19.000 0.086 0.000 0.818 293 A HN 0.549 nan 8.150 nan 0.000 0.443 294 F N 0.404 120.278 119.950 -0.126 0.000 2.102 294 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 294 F C 2.331 178.056 175.800 -0.125 0.000 1.105 294 F CA 1.963 59.918 58.000 -0.075 0.000 1.239 294 F CB -0.470 38.489 39.000 -0.067 0.000 0.991 294 F HN 0.288 nan 8.300 nan 0.000 0.474 295 C N -0.561 118.578 119.300 -0.269 0.000 2.467 295 C HA 0.044 4.503 4.460 -0.001 0.000 0.279 295 C C 2.206 177.113 174.990 -0.139 0.000 1.347 295 C CA 1.317 60.151 59.018 -0.307 0.000 1.748 295 C CB -0.934 26.494 27.740 -0.519 0.000 1.977 295 C HN 0.570 nan 8.230 nan 0.000 0.501 296 S N -1.636 113.992 115.700 -0.120 0.000 2.820 296 S HA 0.209 4.679 4.470 -0.001 0.000 0.265 296 S C 0.779 175.359 174.600 -0.033 0.000 1.043 296 S CA -0.001 58.164 58.200 -0.058 0.000 1.245 296 S CB 0.625 63.762 63.200 -0.105 0.000 1.187 296 S HN 0.343 nan 8.310 nan 0.000 0.673 297 V N 1.095 120.976 119.914 -0.055 0.000 3.141 297 V HA 0.103 4.222 4.120 -0.001 0.000 0.225 297 V C 1.508 177.530 176.094 -0.120 0.000 1.352 297 V CA 0.255 62.518 62.300 -0.061 0.000 1.316 297 V CB -0.404 31.400 31.823 -0.031 0.000 1.126 297 V HN 0.208 nan 8.190 nan 0.000 0.493 298 N N 2.055 120.684 118.700 -0.118 0.000 2.069 298 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 298 N C 1.829 177.044 175.510 -0.491 0.000 1.031 298 N CA 2.022 54.989 53.050 -0.138 0.000 0.852 298 N CB -0.746 37.770 38.487 0.049 0.000 1.018 298 N HN 0.514 nan 8.380 nan 0.000 0.423 299 G N 1.762 109.970 108.800 -0.988 0.000 2.453 299 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 299 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 299 G C -0.764 173.336 174.900 -1.333 0.000 1.201 299 G CA 0.657 44.424 45.100 -2.221 0.000 0.784 299 G HN 0.330 nan 8.290 nan 0.000 0.545 300 P HA -0.163 nan 4.420 nan 0.000 0.216 300 P C 1.821 179.001 177.300 -0.200 0.000 1.154 300 P CA 1.631 64.582 63.100 -0.247 0.000 0.865 300 P CB -0.073 31.606 31.700 -0.035 0.000 0.789 301 Q N -1.800 117.878 119.800 -0.204 0.000 2.084 301 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 301 Q C 2.011 177.941 176.000 -0.117 0.000 0.978 301 Q CA 1.305 57.034 55.803 -0.124 0.000 0.844 301 Q CB -0.574 28.109 28.738 -0.091 0.000 0.898 301 Q HN 0.144 nan 8.270 nan 0.000 0.426 302 F N -0.363 119.402 119.950 -0.307 0.000 2.146 302 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 302 F C 1.258 176.899 175.800 -0.265 0.000 1.096 302 F CA 1.244 59.086 58.000 -0.263 0.000 1.275 302 F CB -0.081 38.770 39.000 -0.247 0.000 1.008 302 F HN 0.106 nan 8.300 nan 0.000 0.480 303 Y N 0.417 120.539 120.300 -0.297 0.000 2.529 303 Y HA 0.213 4.762 4.550 -0.001 0.000 0.290 303 Y C 1.806 177.611 175.900 -0.158 0.000 1.177 303 Y CA 0.526 58.493 58.100 -0.221 0.000 1.305 303 Y CB -0.431 37.898 38.460 -0.218 0.000 1.047 303 Y HN 0.171 nan 8.280 nan 0.000 0.522 304 G N 0.951 109.722 108.800 -0.049 0.000 2.221 304 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.265 304 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.265 304 G C -0.313 174.590 174.900 0.005 0.000 1.041 304 G CA 0.205 45.281 45.100 -0.039 0.000 0.807 304 G HN 0.287 nan 8.290 nan 0.000 0.502 305 L N -0.372 120.864 121.223 0.022 0.000 2.333 305 L HA 0.580 4.919 4.340 -0.001 0.000 0.269 305 L C -1.862 175.015 176.870 0.011 0.000 1.010 305 L CA -2.681 52.180 54.840 0.035 0.000 0.818 305 L CB 1.822 43.940 42.059 0.098 0.000 1.306 305 L HN -0.130 nan 8.230 nan 0.000 0.430 306 P HA 0.042 nan 4.420 nan 0.000 0.269 306 P C -0.627 176.668 177.300 -0.007 0.000 1.215 306 P CA -0.349 62.744 63.100 -0.012 0.000 0.780 306 P CB 0.469 32.156 31.700 -0.023 0.000 0.898 307 V N -0.168 119.735 119.914 -0.019 0.000 2.924 307 V HA 0.237 4.357 4.120 -0.001 0.000 0.305 307 V C 0.454 176.509 176.094 -0.065 0.000 1.073 307 V CA -0.725 61.557 62.300 -0.029 0.000 1.098 307 V CB -0.015 31.790 31.823 -0.030 0.000 1.000 307 V HN 0.343 nan 8.190 nan 0.000 0.484 308 N N 2.926 121.566 118.700 -0.100 0.000 2.441 308 N HA 0.089 4.829 4.740 -0.001 0.000 0.251 308 N C 0.293 175.653 175.510 -0.251 0.000 1.242 308 N CA 0.479 53.431 53.050 -0.164 0.000 0.898 308 N CB 0.753 39.127 38.487 -0.189 0.000 1.100 308 N HN 1.013 nan 8.380 nan 0.000 0.443 309 D N -2.244 118.007 120.400 -0.247 0.000 2.402 309 D HA 0.007 4.647 4.640 -0.001 0.000 0.216 309 D C 0.079 176.131 176.300 -0.413 0.000 1.128 309 D CA -0.259 53.586 54.000 -0.259 0.000 0.833 309 D CB -0.251 40.494 40.800 -0.091 0.000 0.971 309 D HN 0.431 nan 8.370 nan 0.000 0.503 310 T N -2.653 111.565 114.554 -0.560 0.000 2.942 310 T HA 0.712 5.062 4.350 -0.001 0.000 0.289 310 T C -0.507 173.622 174.700 -0.951 0.000 1.044 310 T CA -0.843 60.938 62.100 -0.531 0.000 1.023 310 T CB 1.379 70.119 68.868 -0.213 0.000 1.123 310 T HN -0.067 nan 8.240 nan 0.000 0.512 311 F N 0.440 120.373 119.950 -0.028 0.000 2.576 311 F HA 0.722 5.249 4.527 -0.001 0.000 0.313 311 F C 0.045 175.826 175.800 -0.032 0.000 1.078 311 F CA -1.351 56.630 58.000 -0.030 0.000 0.921 311 F CB 1.869 40.857 39.000 -0.019 0.000 1.232 311 F HN 0.802 nan 8.300 nan 0.000 0.459 312 I N -1.611 119.025 120.570 0.110 0.000 3.108 312 I HA 0.751 4.920 4.170 -0.001 0.000 0.312 312 I C -1.395 174.772 176.117 0.085 0.000 1.095 312 I CA -0.853 60.482 61.300 0.058 0.000 1.000 312 I CB 2.658 40.645 38.000 -0.021 0.000 1.229 312 I HN 0.533 nan 8.210 nan 0.000 0.454 313 E N 2.762 123.006 120.200 0.075 0.000 2.222 313 E HA 0.621 4.971 4.350 -0.001 0.000 0.267 313 E C -1.587 175.082 176.600 0.115 0.000 0.884 313 E CA -0.745 55.712 56.400 0.096 0.000 0.764 313 E CB 2.946 32.699 29.700 0.087 0.000 1.169 313 E HN 0.449 nan 8.360 nan 0.000 0.413 314 L N 2.426 123.744 121.223 0.159 0.000 2.334 314 L HA 0.554 4.894 4.340 -0.001 0.000 0.276 314 L C -0.820 176.282 176.870 0.387 0.000 1.014 314 L CA -0.895 54.092 54.840 0.246 0.000 0.815 314 L CB 1.717 43.890 42.059 0.190 0.000 1.268 314 L HN 0.252 nan 8.230 nan 0.000 0.428 315 V N 1.831 121.974 119.914 0.380 0.000 2.680 315 V HA 0.434 4.554 4.120 -0.001 0.000 0.309 315 V C 0.030 176.148 176.094 0.041 0.000 1.052 315 V CA -0.831 61.608 62.300 0.231 0.000 0.908 315 V CB 1.890 33.765 31.823 0.088 0.000 1.001 315 V HN 0.665 nan 8.190 nan 0.000 0.431 316 R N 2.733 122.962 120.500 -0.451 0.000 4.138 316 R HA 0.299 4.639 4.340 -0.001 0.000 0.206 316 R C -0.421 175.600 176.300 -0.465 0.000 1.667 316 R CA 0.047 55.549 56.100 -0.996 0.000 1.481 316 R CB 0.010 29.430 30.300 -1.467 0.000 1.388 316 R HN 0.798 nan 8.270 nan 0.000 0.776 317 E N 1.422 121.467 120.200 -0.259 0.000 2.224 317 E HA 0.122 4.472 4.350 -0.001 0.000 0.265 317 E C -1.092 175.445 176.600 -0.104 0.000 0.878 317 E CA -0.742 55.567 56.400 -0.151 0.000 0.759 317 E CB 2.292 31.943 29.700 -0.081 0.000 1.164 317 E HN 0.358 nan 8.360 nan 0.000 0.414 318 E N 2.305 122.447 120.200 -0.097 0.000 2.366 318 E HA -0.002 4.347 4.350 -0.001 0.000 0.266 318 E C -0.544 176.040 176.600 -0.027 0.000 1.015 318 E CA 0.522 56.885 56.400 -0.061 0.000 0.906 318 E CB 0.724 30.388 29.700 -0.060 0.000 0.979 318 E HN 0.248 nan 8.360 nan 0.000 0.443 319 Q N 2.237 122.034 119.800 -0.006 0.000 2.337 319 Q HA 0.177 4.517 4.340 -0.001 0.000 0.266 319 Q C -0.812 175.192 176.000 0.007 0.000 1.023 319 Q CA -0.847 54.961 55.803 0.008 0.000 0.829 319 Q CB 1.791 30.545 28.738 0.027 0.000 1.306 319 Q HN 0.380 nan 8.270 nan 0.000 0.449 320 Q N 1.507 121.311 119.800 0.006 0.000 2.288 320 Q HA 0.228 4.567 4.340 -0.001 0.000 0.254 320 Q C -0.564 175.442 176.000 0.010 0.000 0.932 320 Q CA -0.137 55.668 55.803 0.003 0.000 0.902 320 Q CB 1.402 30.141 28.738 0.001 0.000 1.203 320 Q HN 0.405 nan 8.270 nan 0.000 0.415 321 V N 1.924 121.838 119.914 0.000 0.000 2.583 321 V HA 0.246 4.366 4.120 -0.001 0.000 0.287 321 V C 0.544 176.640 176.094 0.005 0.000 1.051 321 V CA -0.634 61.667 62.300 0.002 0.000 1.010 321 V CB 1.113 32.923 31.823 -0.022 0.000 0.988 321 V HN 0.899 nan 8.190 nan 0.000 0.478 322 A N 3.859 126.693 122.820 0.022 0.000 2.555 322 A HA 0.096 4.416 4.320 -0.001 0.000 0.233 322 A C 1.271 178.858 177.584 0.005 0.000 1.060 322 A CA -0.001 52.052 52.037 0.027 0.000 0.759 322 A CB 0.057 19.091 19.000 0.056 0.000 0.995 322 A HN 0.916 nan 8.150 nan 0.000 0.506 323 E N 0.230 120.433 120.200 0.004 0.000 2.152 323 E HA -0.022 4.327 4.350 -0.001 0.000 0.192 323 E C 0.672 177.262 176.600 -0.017 0.000 0.983 323 E CA 1.433 57.825 56.400 -0.013 0.000 0.818 323 E CB -0.108 29.589 29.700 -0.006 0.000 0.758 323 E HN 0.830 nan 8.360 nan 0.000 0.467 324 S N -0.783 114.923 115.700 0.010 0.000 2.587 324 S HA 0.593 5.063 4.470 -0.001 0.000 0.269 324 S C -0.823 173.807 174.600 0.050 0.000 1.154 324 S CA -0.951 57.260 58.200 0.018 0.000 0.824 324 S CB 1.322 64.529 63.200 0.012 0.000 1.118 324 S HN 0.022 nan 8.310 nan 0.000 0.462 325 I N 1.459 122.064 120.570 0.059 0.000 2.436 325 I HA 0.619 4.789 4.170 -0.001 0.000 0.289 325 I C 0.399 176.557 176.117 0.068 0.000 1.010 325 I CA -0.977 60.378 61.300 0.091 0.000 1.098 325 I CB 1.870 39.938 38.000 0.114 0.000 1.266 325 I HN 0.991 nan 8.210 nan 0.000 0.434 326 A N 7.542 130.410 122.820 0.079 0.000 2.477 326 A HA 0.612 4.932 4.320 -0.001 0.000 0.246 326 A C -0.404 177.211 177.584 0.052 0.000 1.078 326 A CA 0.177 52.251 52.037 0.060 0.000 0.770 326 A CB 0.194 19.230 19.000 0.059 0.000 1.011 326 A HN 0.676 nan 8.150 nan 0.000 0.494 327 L N 1.316 122.562 121.223 0.038 0.000 2.286 327 L HA 0.400 4.740 4.340 -0.001 0.000 0.265 327 L C 1.610 178.499 176.870 0.031 0.000 1.012 327 L CA -0.803 54.054 54.840 0.029 0.000 0.818 327 L CB 1.283 43.351 42.059 0.015 0.000 1.337 327 L HN 0.810 nan 8.230 nan 0.000 0.438 328 T N -0.902 113.668 114.554 0.027 0.000 2.721 328 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 328 T C 0.148 174.862 174.700 0.025 0.000 1.038 328 T CA 1.619 63.733 62.100 0.024 0.000 1.145 328 T CB -0.215 68.666 68.868 0.021 0.000 0.858 328 T HN 0.527 nan 8.240 nan 0.000 0.459 329 D N -0.154 120.263 120.400 0.027 0.000 2.964 329 D HA 0.412 5.051 4.640 -0.001 0.000 0.234 329 D C -0.873 175.454 176.300 0.046 0.000 1.223 329 D CA -0.335 53.683 54.000 0.030 0.000 0.889 329 D CB 1.221 42.034 40.800 0.023 0.000 1.609 329 D HN -0.043 nan 8.370 nan 0.000 0.523 330 D N 0.489 120.926 120.400 0.061 0.000 5.703 330 D HA -0.159 4.480 4.640 -0.001 0.000 0.317 330 D C -0.872 175.480 176.300 0.086 0.000 2.508 330 D CA 1.312 55.377 54.000 0.109 0.000 1.333 330 D CB -0.405 40.483 40.800 0.147 0.000 1.145 330 D HN 0.447 nan 8.370 nan 0.000 1.293 331 T N -1.676 112.935 114.554 0.096 0.000 2.927 331 T HA 0.674 5.024 4.350 -0.001 0.000 0.286 331 T C -0.384 174.333 174.700 0.028 0.000 1.040 331 T CA -0.940 61.192 62.100 0.053 0.000 1.010 331 T CB 1.595 70.492 68.868 0.050 0.000 1.177 331 T HN 0.497 nan 8.240 nan 0.000 0.546 332 L N 1.461 122.683 121.223 -0.001 0.000 2.313 332 L HA 0.678 5.018 4.340 -0.001 0.000 0.283 332 L C -0.961 175.910 176.870 0.001 0.000 1.013 332 L CA -0.802 54.017 54.840 -0.036 0.000 0.816 332 L CB 1.645 43.606 42.059 -0.163 0.000 1.236 332 L HN 0.651 nan 8.230 nan 0.000 0.419 333 V N 7.621 127.529 119.914 -0.009 0.000 2.348 333 V HA 0.431 4.550 4.120 -0.001 0.000 0.270 333 V C -1.900 174.200 176.094 0.011 0.000 1.037 333 V CA -1.328 60.905 62.300 -0.111 0.000 0.872 333 V CB 0.854 32.397 31.823 -0.467 0.000 1.002 333 V HN 0.724 nan 8.190 nan 0.000 0.464 334 P HA 0.133 nan 4.420 nan 0.000 0.274 334 P C -0.402 176.946 177.300 0.079 0.000 1.237 334 P CA -0.517 62.661 63.100 0.129 0.000 0.793 334 P CB 0.616 32.318 31.700 0.005 0.000 0.977 335 F N 3.670 123.601 119.950 -0.032 0.000 2.602 335 F HA 0.047 4.573 4.527 -0.001 0.000 0.385 335 F C 1.241 177.034 175.800 -0.012 0.000 1.063 335 F CA 0.462 58.461 58.000 -0.002 0.000 1.233 335 F CB -0.471 38.524 39.000 -0.008 0.000 1.067 335 F HN 0.282 nan 8.300 nan 0.000 0.564 336 L N 3.781 124.717 121.223 -0.478 0.000 4.613 336 L HA -0.226 4.113 4.340 -0.001 0.000 0.409 336 L C 0.643 177.414 176.870 -0.165 0.000 1.100 336 L CA 0.061 54.684 54.840 -0.361 0.000 1.029 336 L CB -2.384 39.471 42.059 -0.341 0.000 2.137 336 L HN 0.857 nan 8.230 nan 0.000 0.713 337 A N 0.719 123.461 122.820 -0.131 0.000 2.580 337 A HA 0.350 4.670 4.320 -0.001 0.000 0.244 337 A C 1.700 179.242 177.584 -0.071 0.000 1.045 337 A CA 1.533 53.517 52.037 -0.089 0.000 0.761 337 A CB -0.058 18.875 19.000 -0.111 0.000 0.962 337 A HN 1.598 nan 8.150 nan 0.000 0.512 338 G N 1.937 110.710 108.800 -0.045 0.000 2.205 338 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.261 338 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.261 338 G C 0.148 175.029 174.900 -0.031 0.000 0.980 338 G CA 0.822 45.904 45.100 -0.031 0.000 0.632 338 G HN 0.903 nan 8.290 nan 0.000 0.533 339 E N 0.340 120.513 120.200 -0.044 0.000 2.322 339 E HA 0.563 4.912 4.350 -0.001 0.000 0.257 339 E C 0.033 176.616 176.600 -0.028 0.000 1.155 339 E CA 0.009 56.386 56.400 -0.038 0.000 0.936 339 E CB 0.571 30.238 29.700 -0.054 0.000 1.130 339 E HN 0.202 nan 8.360 nan 0.000 0.465 340 T N 0.496 115.037 114.554 -0.021 0.000 2.829 340 T HA 0.414 4.763 4.350 -0.001 0.000 0.282 340 T C -0.255 174.437 174.700 -0.013 0.000 0.990 340 T CA -0.920 61.170 62.100 -0.016 0.000 1.028 340 T CB 0.865 69.723 68.868 -0.018 0.000 0.951 340 T HN 0.306 nan 8.240 nan 0.000 0.460 341 V N 1.537 121.451 119.914 -0.000 0.000 2.581 341 V HA 0.579 4.699 4.120 -0.001 0.000 0.303 341 V C 1.227 177.335 176.094 0.022 0.000 1.041 341 V CA -1.106 61.208 62.300 0.023 0.000 0.907 341 V CB 1.791 33.642 31.823 0.048 0.000 0.994 341 V HN 0.903 nan 8.190 nan 0.000 0.442 342 R N 1.934 122.455 120.500 0.036 0.000 2.127 342 R HA 0.152 4.491 4.340 -0.001 0.000 0.217 342 R C -0.430 175.770 176.300 -0.167 0.000 1.074 342 R CA 0.460 56.516 56.100 -0.074 0.000 0.991 342 R CB 0.267 30.531 30.300 -0.060 0.000 0.895 342 R HN 0.730 nan 8.270 nan 0.000 0.450 343 W N 0.563 121.857 121.300 -0.010 0.000 2.632 343 W HA 0.362 5.021 4.660 -0.001 0.000 0.328 343 W C -0.651 175.878 176.519 0.017 0.000 1.044 343 W CA -0.497 56.845 57.345 -0.004 0.000 1.225 343 W CB 2.018 31.468 29.460 -0.018 0.000 1.396 343 W HN -0.089 nan 8.180 nan 0.000 0.499 344 S N 0.410 116.275 115.700 0.275 0.000 2.599 344 S HA 0.673 5.143 4.470 -0.001 0.000 0.287 344 S C -1.109 173.595 174.600 0.175 0.000 1.105 344 S CA -1.095 57.214 58.200 0.182 0.000 0.899 344 S CB 1.495 64.758 63.200 0.105 0.000 1.100 344 S HN 0.165 nan 8.310 nan 0.000 0.482 345 V N 2.362 122.350 119.914 0.123 0.000 2.427 345 V HA 0.261 4.381 4.120 -0.001 0.000 0.268 345 V C 0.809 176.945 176.094 0.070 0.000 1.046 345 V CA -0.306 62.047 62.300 0.089 0.000 0.970 345 V CB 0.517 32.365 31.823 0.042 0.000 1.001 345 V HN 0.865 nan 8.190 nan 0.000 0.476 346 K N 0.000 120.445 120.400 0.075 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 346 K CA 0.000 56.323 56.287 0.059 0.000 0.838 346 K CB 0.000 32.541 32.500 0.068 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543