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 1cf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVNFDLSTAT AKTYTKFIED FRATLPFSHK VYDIPLLYST ISDSRRFILL DATA SEQUENCE NLTSYAYETI SVAIDVTNVY VVAYRTRDVS YFFKESPPEA YNILFKGTRK DATA SEQUENCE ITLPYTGNYE NLQTAAHKIR ENIDLGLPAL SSAITTLFYY NAQSAPSALL DATA SEQUENCE VLIQTTAEAA RFKYIERHVA KYVATNFKPN LAIISLENQW SALSKQIFLA DATA SEQUENCE QNQGGKFRNP VDLIKPTGQR FQVTNVDSDV VKGNIKLLLN SRASTADEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.375 176.300 0.125 0.000 2.045 1 D CA 0.000 54.064 54.000 0.107 0.000 0.868 1 D CB 0.000 40.863 40.800 0.105 0.000 0.688 2 V N 1.675 121.676 119.914 0.144 0.000 2.403 2 V HA 0.084 4.250 4.120 0.075 0.000 0.265 2 V C 0.137 176.376 176.094 0.241 0.000 1.034 2 V CA -0.102 62.320 62.300 0.203 0.000 1.036 2 V CB -0.912 31.037 31.823 0.210 0.000 1.032 2 V HN 0.312 nan 8.190 nan 0.000 0.478 3 N N 4.198 123.034 118.700 0.226 0.000 2.529 3 N HA 0.535 5.320 4.740 0.075 0.000 0.278 3 N C -0.832 174.835 175.510 0.262 0.000 1.146 3 N CA -0.228 52.936 53.050 0.189 0.000 0.980 3 N CB 1.053 39.626 38.487 0.143 0.000 1.124 3 N HN 0.562 nan 8.380 nan 0.000 0.458 4 F N 1.192 121.054 119.950 -0.148 0.000 2.607 4 F HA 0.243 4.817 4.527 0.078 0.000 0.322 4 F C -1.301 174.385 175.800 -0.191 0.000 1.176 4 F CA -1.316 56.525 58.000 -0.266 0.000 0.977 4 F CB 1.275 39.764 39.000 -0.851 0.000 1.242 4 F HN 0.279 nan 8.300 nan 0.000 0.465 5 D N 6.353 126.500 120.400 -0.421 0.000 2.414 5 D HA 0.236 4.921 4.640 0.075 0.000 0.232 5 D C 0.706 176.597 176.300 -0.682 0.000 1.070 5 D CA -0.324 53.421 54.000 -0.424 0.000 0.839 5 D CB 1.176 41.894 40.800 -0.137 0.000 1.079 5 D HN 0.509 nan 8.370 nan 0.000 0.521 6 L N 2.932 123.716 121.223 -0.732 0.000 2.456 6 L HA -0.094 4.291 4.340 0.075 0.000 0.224 6 L C 1.984 178.719 176.870 -0.225 0.000 1.148 6 L CA 1.008 55.443 54.840 -0.675 0.000 0.825 6 L CB -1.140 40.410 42.059 -0.847 0.000 0.937 6 L HN 0.470 nan 8.230 nan 0.000 0.450 7 S N -1.539 114.082 115.700 -0.131 0.000 2.603 7 S HA -0.051 4.465 4.470 0.075 0.000 0.220 7 S C 1.385 176.015 174.600 0.050 0.000 0.967 7 S CA 0.798 59.018 58.200 0.032 0.000 0.920 7 S CB -0.244 62.961 63.200 0.009 0.000 0.773 7 S HN 0.524 nan 8.310 nan 0.000 0.529 8 T N -1.974 112.585 114.554 0.008 0.000 3.144 8 T HA 0.668 5.063 4.350 0.075 0.000 0.290 8 T C 0.261 175.006 174.700 0.074 0.000 0.966 8 T CA 0.095 62.223 62.100 0.047 0.000 0.907 8 T CB 0.347 69.246 68.868 0.053 0.000 1.152 8 T HN 0.462 nan 8.240 nan 0.000 0.532 9 A N 1.945 124.802 122.820 0.062 0.000 2.304 9 A HA 0.819 5.184 4.320 0.075 0.000 0.301 9 A C 0.541 178.251 177.584 0.210 0.000 1.132 9 A CA -0.351 51.787 52.037 0.169 0.000 0.819 9 A CB 0.770 19.814 19.000 0.073 0.000 1.094 9 A HN 0.617 nan 8.150 nan 0.000 0.492 10 T N -2.763 111.952 114.554 0.270 0.000 2.778 10 T HA 0.623 5.018 4.350 0.075 0.000 0.293 10 T C 0.949 175.801 174.700 0.252 0.000 1.144 10 T CA 0.063 62.286 62.100 0.205 0.000 1.010 10 T CB 1.058 70.018 68.868 0.154 0.000 1.325 10 T HN 1.356 nan 8.240 nan 0.000 0.515 11 A N 0.486 123.420 122.820 0.190 0.000 2.019 11 A HA -0.010 4.356 4.320 0.075 0.000 0.219 11 A C 2.211 179.927 177.584 0.220 0.000 1.164 11 A CA 1.847 54.010 52.037 0.211 0.000 0.644 11 A CB -0.877 18.203 19.000 0.133 0.000 0.805 11 A HN 0.878 nan 8.150 nan 0.000 0.449 12 K N 0.179 120.684 120.400 0.174 0.000 2.021 12 K HA -0.129 4.236 4.320 0.075 0.000 0.205 12 K C 1.874 178.570 176.600 0.160 0.000 1.047 12 K CA 2.119 58.489 56.287 0.139 0.000 0.943 12 K CB -1.000 31.565 32.500 0.107 0.000 0.725 12 K HN 0.437 nan 8.250 nan 0.000 0.439 13 T N -1.375 113.312 114.554 0.222 0.000 2.962 13 T HA -0.161 4.234 4.350 0.075 0.000 0.270 13 T C 1.961 176.822 174.700 0.269 0.000 1.088 13 T CA 0.922 63.185 62.100 0.271 0.000 1.127 13 T CB -0.576 68.512 68.868 0.367 0.000 0.883 13 T HN 0.380 nan 8.240 nan 0.000 0.493 14 Y N 3.256 123.634 120.300 0.130 0.000 2.263 14 Y HA -0.074 4.509 4.550 0.056 0.000 0.292 14 Y C 2.675 178.544 175.900 -0.051 0.000 1.130 14 Y CA 1.610 59.632 58.100 -0.130 0.000 1.179 14 Y CB -0.772 37.700 38.460 0.021 0.000 0.998 14 Y HN 0.387 nan 8.280 nan 0.000 0.532 15 T N -1.637 112.829 114.554 -0.147 0.000 2.821 15 T HA -0.185 4.210 4.350 0.075 0.000 0.267 15 T C 1.962 176.539 174.700 -0.205 0.000 1.046 15 T CA 1.560 63.520 62.100 -0.234 0.000 1.139 15 T CB -0.432 68.409 68.868 -0.044 0.000 0.871 15 T HN 0.369 nan 8.240 nan 0.000 0.454 16 K N 0.051 120.401 120.400 -0.083 0.000 2.057 16 K HA -0.079 4.286 4.320 0.075 0.000 0.206 16 K C 2.088 178.658 176.600 -0.050 0.000 1.050 16 K CA 1.146 57.411 56.287 -0.037 0.000 0.935 16 K CB -0.407 32.121 32.500 0.046 0.000 0.715 16 K HN 0.353 nan 8.250 nan 0.000 0.439 17 F N 2.285 122.123 119.950 -0.187 0.000 2.065 17 F HA -0.264 4.294 4.527 0.052 0.000 0.298 17 F C 1.743 177.446 175.800 -0.162 0.000 1.112 17 F CA 1.431 59.309 58.000 -0.203 0.000 1.212 17 F CB -0.440 38.251 39.000 -0.514 0.000 0.975 17 F HN -0.048 nan 8.300 nan 0.000 0.476 18 I N 0.580 120.621 120.570 -0.881 0.000 2.226 18 I HA -0.231 3.984 4.170 0.075 0.000 0.245 18 I C 2.400 178.254 176.117 -0.437 0.000 1.100 18 I CA 1.473 62.306 61.300 -0.778 0.000 1.374 18 I CB -1.613 36.002 38.000 -0.641 0.000 1.057 18 I HN 0.220 nan 8.210 nan 0.000 0.413 19 E N 1.217 121.235 120.200 -0.304 0.000 2.038 19 E HA -0.205 4.190 4.350 0.075 0.000 0.195 19 E C 1.890 178.405 176.600 -0.140 0.000 1.000 19 E CA 1.409 57.697 56.400 -0.187 0.000 0.803 19 E CB -0.205 29.423 29.700 -0.119 0.000 0.750 19 E HN 0.340 nan 8.360 nan 0.000 0.448 20 D N -0.580 119.763 120.400 -0.095 0.000 2.116 20 D HA -0.178 4.507 4.640 0.075 0.000 0.193 20 D C 1.751 178.064 176.300 0.021 0.000 0.998 20 D CA 0.869 54.859 54.000 -0.017 0.000 0.836 20 D CB -0.387 40.439 40.800 0.043 0.000 0.951 20 D HN 0.187 nan 8.370 nan 0.000 0.449 21 F N 2.101 121.898 119.950 -0.256 0.000 2.134 21 F HA -0.089 4.422 4.527 -0.028 0.000 0.299 21 F C 2.207 177.907 175.800 -0.166 0.000 1.097 21 F CA 1.240 59.096 58.000 -0.239 0.000 1.264 21 F CB -0.513 38.182 39.000 -0.509 0.000 1.001 21 F HN -0.197 nan 8.300 nan 0.000 0.479 22 R N -0.198 120.042 120.500 -0.433 0.000 2.211 22 R HA -0.084 4.301 4.340 0.075 0.000 0.240 22 R C 1.569 177.741 176.300 -0.213 0.000 1.144 22 R CA 1.056 56.896 56.100 -0.433 0.000 0.992 22 R CB -0.460 29.635 30.300 -0.341 0.000 0.869 22 R HN 0.371 nan 8.270 nan 0.000 0.462 23 A N -0.582 122.183 122.820 -0.093 0.000 2.538 23 A HA 0.051 4.417 4.320 0.075 0.000 0.269 23 A C 1.295 178.916 177.584 0.062 0.000 1.231 23 A CA 0.104 52.135 52.037 -0.010 0.000 0.948 23 A CB 0.291 19.286 19.000 -0.009 0.000 1.110 23 A HN 0.312 nan 8.150 nan 0.000 0.529 24 T N -2.201 112.408 114.554 0.092 0.000 3.069 24 T HA 0.354 4.750 4.350 0.075 0.000 0.252 24 T C 0.393 175.174 174.700 0.135 0.000 1.053 24 T CA -0.108 62.067 62.100 0.125 0.000 0.964 24 T CB -0.548 68.410 68.868 0.151 0.000 1.005 24 T HN 0.179 nan 8.240 nan 0.000 0.532 25 L N 3.804 125.097 121.223 0.116 0.000 2.433 25 L HA 0.341 4.726 4.340 0.075 0.000 0.275 25 L C -1.975 175.020 176.870 0.208 0.000 1.128 25 L CA -2.071 52.847 54.840 0.129 0.000 0.875 25 L CB 0.201 42.291 42.059 0.050 0.000 1.171 25 L HN 0.088 nan 8.230 nan 0.000 0.463 26 P HA 0.068 nan 4.420 nan 0.000 0.268 26 P C -0.935 176.609 177.300 0.407 0.000 1.204 26 P CA 0.089 63.368 63.100 0.298 0.000 0.768 26 P CB 0.439 32.270 31.700 0.218 0.000 0.842 27 F N -0.681 119.330 119.950 0.102 0.000 2.620 27 F HA 0.571 5.144 4.527 0.076 0.000 0.320 27 F C 0.972 176.489 175.800 -0.471 0.000 1.069 27 F CA -1.136 56.740 58.000 -0.208 0.000 0.953 27 F CB 0.460 39.358 39.000 -0.170 0.000 1.322 27 F HN 0.227 nan 8.300 nan 0.000 0.479 28 S N -0.354 114.801 115.700 -0.909 0.000 2.421 28 S HA 0.235 4.750 4.470 0.075 0.000 0.224 28 S C -0.258 174.136 174.600 -0.342 0.000 1.035 28 S CA 1.147 58.844 58.200 -0.838 0.000 0.953 28 S CB -1.009 61.743 63.200 -0.747 0.000 0.810 28 S HN 1.154 nan 8.310 nan 0.000 0.497 29 H N -1.280 117.702 119.070 -0.148 0.000 3.057 29 H HA 0.438 5.041 4.556 0.079 0.000 0.308 29 H C -1.843 173.639 175.328 0.257 0.000 1.276 29 H CA -1.208 54.875 56.048 0.058 0.000 1.325 29 H CB 0.268 30.008 29.762 -0.038 0.000 1.963 29 H HN -0.127 nan 8.280 nan 0.000 0.524 30 K N 2.529 123.142 120.400 0.354 0.000 2.363 30 K HA 0.235 4.600 4.320 0.075 0.000 0.289 30 K C -0.414 176.223 176.600 0.061 0.000 1.063 30 K CA -0.484 55.873 56.287 0.116 0.000 0.967 30 K CB 1.138 33.681 32.500 0.072 0.000 0.987 30 K HN 0.343 nan 8.250 nan 0.000 0.473 31 V N 4.869 124.763 119.914 -0.033 0.000 2.455 31 V HA -0.038 4.127 4.120 0.075 0.000 0.273 31 V C 0.182 176.268 176.094 -0.014 0.000 1.045 31 V CA -0.303 61.953 62.300 -0.074 0.000 0.976 31 V CB -0.580 31.198 31.823 -0.074 0.000 0.993 31 V HN 0.725 nan 8.190 nan 0.000 0.475 32 Y N 3.538 123.839 120.300 0.001 0.000 3.305 32 Y HA -0.306 4.288 4.550 0.073 0.000 0.214 32 Y C 1.186 177.083 175.900 -0.005 0.000 1.185 32 Y CA 1.176 59.277 58.100 0.002 0.000 1.326 32 Y CB -2.021 36.443 38.460 0.008 0.000 1.367 32 Y HN 0.999 nan 8.280 nan 0.000 0.588 33 D N -2.373 118.070 120.400 0.071 0.000 2.946 33 D HA -0.238 4.447 4.640 0.075 0.000 0.202 33 D C -0.146 176.136 176.300 -0.031 0.000 1.068 33 D CA 1.525 55.541 54.000 0.026 0.000 1.011 33 D CB -1.096 39.730 40.800 0.042 0.000 1.105 33 D HN 0.541 nan 8.370 nan 0.000 0.425 34 I N 1.091 121.652 120.570 -0.016 0.000 2.322 34 I HA 0.266 4.481 4.170 0.075 0.000 0.292 34 I C -2.074 173.948 176.117 -0.158 0.000 1.060 34 I CA -1.793 59.460 61.300 -0.078 0.000 1.309 34 I CB 0.864 38.853 38.000 -0.018 0.000 1.415 34 I HN -0.225 nan 8.210 nan 0.000 0.492 35 P HA -0.063 nan 4.420 nan 0.000 0.260 35 P C -0.662 176.511 177.300 -0.212 0.000 1.172 35 P CA -0.046 62.737 63.100 -0.529 0.000 0.760 35 P CB 0.372 31.428 31.700 -1.073 0.000 0.773 36 L N 5.433 126.601 121.223 -0.090 0.000 2.289 36 L HA 0.374 4.759 4.340 0.075 0.000 0.285 36 L C -0.911 175.888 176.870 -0.119 0.000 1.049 36 L CA -0.285 54.470 54.840 -0.142 0.000 0.804 36 L CB 0.504 42.398 42.059 -0.274 0.000 1.195 36 L HN 0.194 nan 8.230 nan 0.000 0.428 37 L N 5.117 126.278 121.223 -0.104 0.000 2.325 37 L HA 0.364 4.749 4.340 0.075 0.000 0.279 37 L C -0.733 176.083 176.870 -0.090 0.000 1.054 37 L CA -0.735 54.077 54.840 -0.046 0.000 0.804 37 L CB 0.815 42.888 42.059 0.023 0.000 1.200 37 L HN 0.501 nan 8.230 nan 0.000 0.436 38 Y N 1.149 121.428 120.300 -0.034 0.000 2.632 38 Y HA -0.089 4.504 4.550 0.071 0.000 0.329 38 Y C 1.658 177.512 175.900 -0.076 0.000 1.174 38 Y CA 0.254 58.320 58.100 -0.057 0.000 1.469 38 Y CB 0.576 39.001 38.460 -0.058 0.000 1.242 38 Y HN 0.637 nan 8.280 nan 0.000 0.540 39 S N 0.871 116.611 115.700 0.067 0.000 2.423 39 S HA -0.057 4.458 4.470 0.075 0.000 0.231 39 S C 0.397 175.004 174.600 0.013 0.000 1.014 39 S CA 1.052 59.252 58.200 -0.000 0.000 0.965 39 S CB -0.014 63.163 63.200 -0.039 0.000 0.785 39 S HN 0.675 nan 8.310 nan 0.000 0.495 40 T N 1.416 116.004 114.554 0.057 0.000 2.991 40 T HA 0.655 5.050 4.350 0.075 0.000 0.303 40 T C -1.207 173.464 174.700 -0.047 0.000 1.015 40 T CA -0.385 61.716 62.100 0.002 0.000 1.007 40 T CB 1.999 70.868 68.868 0.002 0.000 1.034 40 T HN 0.103 nan 8.240 nan 0.000 0.446 41 I N 2.360 122.861 120.570 -0.115 0.000 2.644 41 I HA 0.516 4.731 4.170 0.075 0.000 0.291 41 I C -0.001 176.016 176.117 -0.165 0.000 1.180 41 I CA -0.255 60.913 61.300 -0.219 0.000 1.040 41 I CB 2.158 40.008 38.000 -0.250 0.000 1.255 41 I HN 0.628 nan 8.210 nan 0.000 0.422 42 S N 4.942 120.541 115.700 -0.168 0.000 2.673 42 S HA -0.044 4.471 4.470 0.075 0.000 0.308 42 S C 0.823 175.368 174.600 -0.092 0.000 1.246 42 S CA 0.240 58.375 58.200 -0.109 0.000 1.077 42 S CB 0.015 63.152 63.200 -0.106 0.000 0.814 42 S HN 0.667 nan 8.310 nan 0.000 0.503 43 D N 3.797 124.166 120.400 -0.052 0.000 2.354 43 D HA -0.084 4.601 4.640 0.075 0.000 0.216 43 D C 1.859 178.165 176.300 0.010 0.000 0.970 43 D CA 1.073 55.062 54.000 -0.018 0.000 0.905 43 D CB -0.284 40.538 40.800 0.037 0.000 0.903 43 D HN 0.603 nan 8.370 nan 0.000 0.508 44 S N -0.288 115.407 115.700 -0.010 0.000 2.399 44 S HA -0.090 4.425 4.470 0.075 0.000 0.231 44 S C 1.619 176.217 174.600 -0.004 0.000 1.022 44 S CA 0.844 59.045 58.200 0.002 0.000 0.983 44 S CB 0.144 63.336 63.200 -0.013 0.000 0.803 44 S HN 0.232 nan 8.310 nan 0.000 0.480 45 R N -0.283 120.188 120.500 -0.050 0.000 2.362 45 R HA 0.293 4.679 4.340 0.075 0.000 0.227 45 R C 2.019 178.251 176.300 -0.113 0.000 0.905 45 R CA -0.405 55.655 56.100 -0.067 0.000 1.067 45 R CB 0.029 30.263 30.300 -0.110 0.000 1.078 45 R HN 0.142 nan 8.270 nan 0.000 0.516 46 R N 0.633 121.027 120.500 -0.176 0.000 2.091 46 R HA -0.029 4.356 4.340 0.075 0.000 0.238 46 R C -0.051 175.873 176.300 -0.627 0.000 1.136 46 R CA 1.384 57.209 56.100 -0.459 0.000 0.959 46 R CB -0.048 29.858 30.300 -0.656 0.000 0.856 46 R HN -0.025 nan 8.270 nan 0.000 0.437 47 F N 0.344 120.305 119.950 0.017 0.000 2.482 47 F HA 0.429 4.995 4.527 0.064 0.000 0.331 47 F C 0.587 176.409 175.800 0.036 0.000 1.115 47 F CA -1.197 56.820 58.000 0.028 0.000 0.955 47 F CB 1.378 40.372 39.000 -0.010 0.000 1.136 47 F HN -0.133 nan 8.300 nan 0.000 0.452 48 I N 1.516 122.218 120.570 0.219 0.000 2.648 48 I HA 0.712 4.927 4.170 0.075 0.000 0.304 48 I C -1.707 174.511 176.117 0.167 0.000 1.009 48 I CA -1.035 60.369 61.300 0.174 0.000 1.114 48 I CB 2.001 40.107 38.000 0.177 0.000 1.293 48 I HN 0.332 nan 8.210 nan 0.000 0.449 49 L N 5.731 127.034 121.223 0.134 0.000 2.329 49 L HA 0.555 4.940 4.340 0.075 0.000 0.279 49 L C -0.440 176.484 176.870 0.091 0.000 1.014 49 L CA -0.428 54.491 54.840 0.130 0.000 0.814 49 L CB 1.673 43.820 42.059 0.148 0.000 1.257 49 L HN 0.545 nan 8.230 nan 0.000 0.424 50 L N 3.086 124.348 121.223 0.064 0.000 2.307 50 L HA 0.477 4.862 4.340 0.075 0.000 0.284 50 L C -0.169 176.737 176.870 0.060 0.000 1.023 50 L CA -0.607 54.258 54.840 0.043 0.000 0.810 50 L CB 1.400 43.444 42.059 -0.026 0.000 1.231 50 L HN 0.537 nan 8.230 nan 0.000 0.423 51 N N 3.807 122.546 118.700 0.065 0.000 2.817 51 N HA 0.296 5.081 4.740 0.075 0.000 0.234 51 N C -1.323 174.184 175.510 -0.005 0.000 1.066 51 N CA -0.426 52.650 53.050 0.044 0.000 0.926 51 N CB 0.493 39.018 38.487 0.064 0.000 1.176 51 N HN 0.327 nan 8.380 nan 0.000 0.506 52 L N 2.629 123.831 121.223 -0.036 0.000 2.259 52 L HA 0.421 4.806 4.340 0.075 0.000 0.288 52 L C 0.389 177.193 176.870 -0.110 0.000 1.051 52 L CA -0.165 54.615 54.840 -0.100 0.000 0.824 52 L CB 0.619 42.616 42.059 -0.102 0.000 1.206 52 L HN 0.367 nan 8.230 nan 0.000 0.429 53 T N 1.409 115.873 114.554 -0.151 0.000 2.902 53 T HA 0.617 5.013 4.350 0.075 0.000 0.283 53 T C 0.406 174.950 174.700 -0.259 0.000 1.009 53 T CA -0.602 61.409 62.100 -0.149 0.000 1.051 53 T CB 1.653 70.483 68.868 -0.063 0.000 0.999 53 T HN 0.641 nan 8.240 nan 0.000 0.474 54 S N 1.281 116.824 115.700 -0.262 0.000 2.758 54 S HA 0.375 4.890 4.470 0.075 0.000 0.292 54 S C 0.726 175.117 174.600 -0.348 0.000 1.131 54 S CA -0.659 57.324 58.200 -0.361 0.000 0.997 54 S CB 0.176 63.196 63.200 -0.300 0.000 1.111 54 S HN 0.555 nan 8.310 nan 0.000 0.552 55 Y N 0.287 120.402 120.300 -0.309 0.000 2.241 55 Y HA -0.014 4.585 4.550 0.082 0.000 0.286 55 Y C 2.318 177.832 175.900 -0.643 0.000 1.166 55 Y CA 1.364 59.239 58.100 -0.375 0.000 1.203 55 Y CB -0.837 37.466 38.460 -0.261 0.000 0.977 55 Y HN 0.803 nan 8.280 nan 0.000 0.529 56 A N -2.619 119.953 122.820 -0.413 0.000 2.503 56 A HA 0.386 4.751 4.320 0.075 0.000 0.263 56 A C -0.561 176.774 177.584 -0.415 0.000 1.258 56 A CA -0.246 51.472 52.037 -0.532 0.000 0.936 56 A CB -0.479 18.395 19.000 -0.210 0.000 1.070 56 A HN 0.421 nan 8.150 nan 0.000 0.522 57 Y N -1.407 118.820 120.300 -0.121 0.000 4.430 57 Y HA -0.151 4.444 4.550 0.075 0.000 0.246 57 Y C -0.214 175.546 175.900 -0.233 0.000 1.182 57 Y CA 0.027 58.044 58.100 -0.138 0.000 2.128 57 Y CB -2.605 35.805 38.460 -0.084 0.000 1.629 57 Y HN 0.515 nan 8.280 nan 0.000 0.726 58 E N 0.332 120.366 120.200 -0.276 0.000 2.105 58 E HA 0.482 4.877 4.350 0.075 0.000 0.285 58 E C 0.050 176.515 176.600 -0.225 0.000 1.055 58 E CA -0.180 55.874 56.400 -0.576 0.000 0.843 58 E CB 0.764 29.848 29.700 -1.026 0.000 1.067 58 E HN 0.133 nan 8.360 nan 0.000 0.398 59 T N 4.554 119.098 114.554 -0.018 0.000 2.743 59 T HA 0.453 4.848 4.350 0.075 0.000 0.292 59 T C 0.183 174.960 174.700 0.129 0.000 0.972 59 T CA -0.610 61.519 62.100 0.050 0.000 0.967 59 T CB -0.104 68.798 68.868 0.057 0.000 0.926 59 T HN 0.419 nan 8.240 nan 0.000 0.459 60 I N -0.109 120.504 120.570 0.071 0.000 2.603 60 I HA 0.825 5.040 4.170 0.075 0.000 0.300 60 I C -0.364 175.773 176.117 0.034 0.000 1.017 60 I CA -0.770 60.575 61.300 0.075 0.000 1.098 60 I CB 2.284 40.335 38.000 0.084 0.000 1.279 60 I HN 0.425 nan 8.210 nan 0.000 0.437 61 S N 5.002 120.714 115.700 0.019 0.000 2.474 61 S HA 0.583 5.099 4.470 0.075 0.000 0.321 61 S C -0.726 173.930 174.600 0.093 0.000 1.080 61 S CA -0.569 57.661 58.200 0.050 0.000 1.106 61 S CB 1.197 64.433 63.200 0.059 0.000 0.984 61 S HN 0.733 nan 8.310 nan 0.000 0.464 62 V N 4.084 124.078 119.914 0.133 0.000 2.581 62 V HA 0.966 5.132 4.120 0.075 0.000 0.303 62 V C -0.147 176.077 176.094 0.215 0.000 1.041 62 V CA -0.650 61.759 62.300 0.182 0.000 0.907 62 V CB 1.285 33.174 31.823 0.111 0.000 0.994 62 V HN 0.998 nan 8.190 nan 0.000 0.442 63 A N 7.124 130.098 122.820 0.257 0.000 2.292 63 A HA 0.822 5.187 4.320 0.075 0.000 0.319 63 A C -0.554 177.177 177.584 0.245 0.000 1.206 63 A CA -0.690 51.474 52.037 0.212 0.000 0.835 63 A CB 0.538 19.577 19.000 0.065 0.000 1.164 63 A HN 0.794 nan 8.150 nan 0.000 0.505 64 I N 2.380 123.111 120.570 0.269 0.000 2.378 64 I HA 0.208 4.423 4.170 0.075 0.000 0.291 64 I C -0.270 176.051 176.117 0.340 0.000 0.992 64 I CA -0.632 60.844 61.300 0.294 0.000 1.154 64 I CB 1.520 39.673 38.000 0.256 0.000 1.315 64 I HN 0.620 nan 8.210 nan 0.000 0.448 65 D N 5.870 126.460 120.400 0.318 0.000 2.342 65 D HA 0.010 4.695 4.640 0.075 0.000 0.260 65 D C 1.374 177.684 176.300 0.016 0.000 1.278 65 D CA -0.012 54.036 54.000 0.080 0.000 0.910 65 D CB 1.129 42.004 40.800 0.124 0.000 1.079 65 D HN 0.446 nan 8.370 nan 0.000 0.496 66 V N 2.293 122.181 119.914 -0.043 0.000 3.186 66 V HA -0.119 4.047 4.120 0.075 0.000 0.270 66 V C 1.525 177.628 176.094 0.014 0.000 1.149 66 V CA 1.454 63.768 62.300 0.023 0.000 1.160 66 V CB -0.691 31.147 31.823 0.024 0.000 0.758 66 V HN 0.429 nan 8.190 nan 0.000 0.516 67 T N 2.574 117.097 114.554 -0.053 0.000 3.129 67 T HA 0.115 4.510 4.350 0.075 0.000 0.251 67 T C 0.996 175.660 174.700 -0.060 0.000 1.117 67 T CA 1.153 63.224 62.100 -0.048 0.000 1.034 67 T CB -0.645 68.164 68.868 -0.098 0.000 0.968 67 T HN 1.044 nan 8.240 nan 0.000 0.526 68 N N -1.290 117.379 118.700 -0.050 0.000 1.961 68 N HA -0.004 4.781 4.740 0.075 0.000 0.219 68 N C 0.319 175.845 175.510 0.028 0.000 1.432 68 N CA 0.034 53.052 53.050 -0.054 0.000 0.747 68 N CB 0.013 38.224 38.487 -0.460 0.000 1.121 68 N HN 0.061 nan 8.380 nan 0.000 0.575 69 V N -0.959 119.001 119.914 0.076 0.000 2.559 69 V HA -0.329 3.837 4.120 0.075 0.000 0.135 69 V C -0.088 176.155 176.094 0.247 0.000 0.457 69 V CA 1.350 63.730 62.300 0.133 0.000 1.255 69 V CB -3.010 28.813 31.823 0.000 0.000 1.469 69 V HN 0.411 nan 8.190 nan 0.000 1.017 70 Y N -0.122 120.233 120.300 0.092 0.000 2.397 70 Y HA 0.482 5.054 4.550 0.038 0.000 0.335 70 Y C 0.688 176.672 175.900 0.139 0.000 1.213 70 Y CA -0.606 57.535 58.100 0.069 0.000 1.391 70 Y CB 1.128 39.629 38.460 0.068 0.000 1.293 70 Y HN 0.270 nan 8.280 nan 0.000 0.557 71 V N 4.746 124.838 119.914 0.297 0.000 2.465 71 V HA 0.425 4.590 4.120 0.075 0.000 0.279 71 V C 0.229 176.584 176.094 0.435 0.000 1.045 71 V CA -0.198 62.295 62.300 0.322 0.000 0.938 71 V CB 1.010 33.004 31.823 0.284 0.000 0.986 71 V HN 0.707 nan 8.190 nan 0.000 0.467 72 V N 2.611 122.771 119.914 0.410 0.000 3.455 72 V HA 0.869 5.034 4.120 0.075 0.000 0.250 72 V C 0.733 176.958 176.094 0.217 0.000 1.230 72 V CA 0.640 63.188 62.300 0.413 0.000 1.105 72 V CB -0.416 31.614 31.823 0.345 0.000 0.850 72 V HN 1.812 nan 8.190 nan 0.000 0.461 73 A N 0.008 122.850 122.820 0.036 0.000 2.566 73 A HA 0.790 5.155 4.320 0.075 0.000 0.290 73 A C -1.689 175.878 177.584 -0.027 0.000 1.071 73 A CA -0.197 51.648 52.037 -0.320 0.000 0.658 73 A CB 1.104 19.520 19.000 -0.974 0.000 1.285 73 A HN 1.420 nan 8.150 nan 0.000 0.427 74 Y N -0.331 119.794 120.300 -0.291 0.000 2.513 74 Y HA 0.822 5.419 4.550 0.078 0.000 0.340 74 Y C -0.839 174.731 175.900 -0.550 0.000 1.055 74 Y CA -0.837 57.099 58.100 -0.273 0.000 1.020 74 Y CB 1.405 39.765 38.460 -0.167 0.000 1.301 74 Y HN 0.803 nan 8.280 nan 0.000 0.453 75 R N 2.611 122.622 120.500 -0.815 0.000 2.338 75 R HA 0.467 4.852 4.340 0.075 0.000 0.317 75 R C -1.137 174.965 176.300 -0.330 0.000 0.968 75 R CA -0.551 55.004 56.100 -0.907 0.000 0.849 75 R CB 1.701 31.188 30.300 -1.354 0.000 1.128 75 R HN 0.953 nan 8.270 nan 0.000 0.448 76 T N 3.292 117.685 114.554 -0.269 0.000 2.791 76 T HA 0.347 4.743 4.350 0.075 0.000 0.288 76 T C 0.290 174.816 174.700 -0.291 0.000 0.999 76 T CA -0.197 61.800 62.100 -0.172 0.000 0.952 76 T CB 0.521 69.350 68.868 -0.066 0.000 0.938 76 T HN 0.885 nan 8.240 nan 0.000 0.444 77 R N 2.978 123.314 120.500 -0.274 0.000 3.768 77 R HA -0.201 4.184 4.340 0.075 0.000 0.222 77 R C -0.049 176.142 176.300 -0.181 0.000 0.589 77 R CA 2.364 58.322 56.100 -0.238 0.000 1.078 77 R CB -1.377 28.723 30.300 -0.333 0.000 0.882 77 R HN 0.811 nan 8.270 nan 0.000 0.602 78 D N -0.739 119.547 120.400 -0.191 0.000 2.712 78 D HA 0.284 4.970 4.640 0.075 0.000 0.300 78 D C -0.712 175.461 176.300 -0.211 0.000 1.521 78 D CA -0.209 53.690 54.000 -0.169 0.000 0.790 78 D CB 0.272 41.008 40.800 -0.106 0.000 1.155 78 D HN 0.156 nan 8.370 nan 0.000 0.456 79 V N 0.390 120.134 119.914 -0.284 0.000 2.732 79 V HA 0.761 4.927 4.120 0.075 0.000 0.310 79 V C -0.058 175.683 176.094 -0.587 0.000 1.053 79 V CA -0.845 61.196 62.300 -0.432 0.000 0.957 79 V CB 1.792 33.302 31.823 -0.522 0.000 1.018 79 V HN 0.302 nan 8.190 nan 0.000 0.452 80 S N 2.804 118.078 115.700 -0.709 0.000 2.733 80 S HA 0.640 5.155 4.470 0.075 0.000 0.294 80 S C -1.639 172.525 174.600 -0.726 0.000 1.149 80 S CA -0.488 57.315 58.200 -0.662 0.000 1.034 80 S CB 0.614 63.676 63.200 -0.229 0.000 1.015 80 S HN 0.482 nan 8.310 nan 0.000 0.486 81 Y N 4.009 123.790 120.300 -0.865 0.000 2.342 81 Y HA 0.575 5.170 4.550 0.074 0.000 0.338 81 Y C -0.340 175.101 175.900 -0.764 0.000 0.965 81 Y CA -0.850 56.807 58.100 -0.739 0.000 1.159 81 Y CB 0.825 38.702 38.460 -0.970 0.000 1.157 81 Y HN 0.592 nan 8.280 nan 0.000 0.486 82 F N 2.599 122.388 119.950 -0.269 0.000 2.422 82 F HA 0.434 5.009 4.527 0.080 0.000 0.333 82 F C -0.165 175.482 175.800 -0.254 0.000 1.095 82 F CA -1.080 56.739 58.000 -0.302 0.000 1.038 82 F CB 0.613 39.316 39.000 -0.495 0.000 1.156 82 F HN 0.279 nan 8.300 nan 0.000 0.483 83 F N 1.913 121.938 119.950 0.125 0.000 2.518 83 F HA 0.107 4.678 4.527 0.074 0.000 0.359 83 F C 0.830 176.717 175.800 0.145 0.000 1.118 83 F CA -0.530 57.547 58.000 0.128 0.000 1.287 83 F CB 0.430 39.518 39.000 0.148 0.000 1.132 83 F HN 0.294 nan 8.300 nan 0.000 0.587 84 K N 3.509 124.083 120.400 0.291 0.000 2.419 84 K HA 0.009 4.374 4.320 0.075 0.000 0.282 84 K C -0.069 176.679 176.600 0.246 0.000 1.056 84 K CA 0.499 56.923 56.287 0.227 0.000 1.035 84 K CB -0.096 32.491 32.500 0.145 0.000 0.921 84 K HN 0.813 nan 8.250 nan 0.000 0.472 85 E N 1.314 121.662 120.200 0.246 0.000 3.698 85 E HA -0.112 4.283 4.350 0.075 0.000 0.347 85 E C -0.815 175.930 176.600 0.241 0.000 0.791 85 E CA 0.071 56.598 56.400 0.211 0.000 1.296 85 E CB -1.369 28.427 29.700 0.160 0.000 1.635 85 E HN 0.694 nan 8.360 nan 0.000 0.382 86 S N 1.746 117.624 115.700 0.297 0.000 2.572 86 S HA 0.118 4.633 4.470 0.075 0.000 0.262 86 S C -1.744 173.013 174.600 0.262 0.000 1.375 86 S CA -0.563 57.807 58.200 0.283 0.000 0.996 86 S CB -0.010 63.306 63.200 0.194 0.000 0.892 86 S HN 0.120 nan 8.310 nan 0.000 0.562 87 P HA 0.065 nan 4.420 nan 0.000 0.262 87 P C -1.908 175.545 177.300 0.255 0.000 1.182 87 P CA -1.117 62.138 63.100 0.257 0.000 0.761 87 P CB -0.121 31.799 31.700 0.367 0.000 0.795 88 P HA -0.218 nan 4.420 nan 0.000 0.216 88 P C 1.152 178.546 177.300 0.156 0.000 1.157 88 P CA 1.682 64.892 63.100 0.182 0.000 0.880 88 P CB 0.109 31.861 31.700 0.088 0.000 0.791 89 E N 0.271 120.569 120.200 0.164 0.000 2.130 89 E HA -0.172 4.224 4.350 0.075 0.000 0.196 89 E C 2.272 178.932 176.600 0.099 0.000 0.998 89 E CA 1.744 58.247 56.400 0.172 0.000 0.806 89 E CB -1.188 28.679 29.700 0.278 0.000 0.738 89 E HN 0.272 nan 8.360 nan 0.000 0.459 90 A N 0.023 122.857 122.820 0.024 0.000 1.902 90 A HA -0.202 4.163 4.320 0.075 0.000 0.217 90 A C 1.866 179.247 177.584 -0.339 0.000 1.181 90 A CA 1.360 53.112 52.037 -0.475 0.000 0.623 90 A CB -0.882 17.879 19.000 -0.398 0.000 0.818 90 A HN 0.310 nan 8.150 nan 0.000 0.443 91 Y N 0.952 121.025 120.300 -0.379 0.000 2.256 91 Y HA -0.209 4.390 4.550 0.082 0.000 0.288 91 Y C 2.446 178.146 175.900 -0.334 0.000 1.155 91 Y CA 1.712 59.448 58.100 -0.607 0.000 1.203 91 Y CB -0.229 37.903 38.460 -0.547 0.000 0.980 91 Y HN 0.367 nan 8.280 nan 0.000 0.530 92 N N 0.114 118.791 118.700 -0.039 0.000 2.148 92 N HA -0.085 4.700 4.740 0.075 0.000 0.186 92 N C 1.901 177.381 175.510 -0.050 0.000 1.031 92 N CA 1.776 54.804 53.050 -0.037 0.000 0.848 92 N CB -0.592 37.890 38.487 -0.009 0.000 1.005 92 N HN 0.546 nan 8.380 nan 0.000 0.427 93 I N -2.108 118.423 120.570 -0.064 0.000 3.419 93 I HA 0.178 4.393 4.170 0.075 0.000 0.286 93 I C -0.258 175.780 176.117 -0.132 0.000 1.268 93 I CA 0.186 61.453 61.300 -0.055 0.000 1.414 93 I CB 0.148 38.162 38.000 0.023 0.000 1.074 93 I HN -0.160 nan 8.210 nan 0.000 0.457 94 L N 1.576 122.663 121.223 -0.227 0.000 2.307 94 L HA 0.492 4.877 4.340 0.075 0.000 0.284 94 L C -0.637 176.044 176.870 -0.315 0.000 1.023 94 L CA -0.341 54.223 54.840 -0.461 0.000 0.810 94 L CB 0.820 42.465 42.059 -0.690 0.000 1.231 94 L HN 0.180 nan 8.230 nan 0.000 0.423 95 F N 1.912 121.869 119.950 0.013 0.000 3.039 95 F HA -0.260 4.307 4.527 0.067 0.000 0.287 95 F C 0.767 176.570 175.800 0.006 0.000 0.956 95 F CA 0.213 58.213 58.000 -0.000 0.000 0.971 95 F CB -1.781 37.207 39.000 -0.019 0.000 0.943 95 F HN 0.478 nan 8.300 nan 0.000 0.766 96 K N 0.633 121.092 120.400 0.098 0.000 2.382 96 K HA 0.382 4.747 4.320 0.075 0.000 0.286 96 K C 1.258 177.887 176.600 0.049 0.000 1.062 96 K CA 0.835 57.155 56.287 0.055 0.000 1.000 96 K CB 0.116 32.628 32.500 0.020 0.000 0.954 96 K HN 0.652 nan 8.250 nan 0.000 0.470 97 G N 1.969 110.790 108.800 0.034 0.000 2.255 97 G HA2 -0.237 3.769 3.960 0.075 0.000 0.196 97 G HA3 -0.237 3.769 3.960 0.075 0.000 0.196 97 G C 0.183 175.083 174.900 -0.000 0.000 0.998 97 G CA -0.009 45.098 45.100 0.012 0.000 0.656 97 G HN 0.642 nan 8.290 nan 0.000 0.490 98 T N -1.019 113.544 114.554 0.015 0.000 2.845 98 T HA 0.605 5.000 4.350 0.075 0.000 0.288 98 T C 0.440 175.109 174.700 -0.052 0.000 0.980 98 T CA -0.005 62.076 62.100 -0.033 0.000 1.071 98 T CB 1.926 70.767 68.868 -0.045 0.000 0.941 98 T HN 0.635 nan 8.240 nan 0.000 0.487 99 R N 2.268 122.708 120.500 -0.100 0.000 2.485 99 R HA 0.010 4.395 4.340 0.075 0.000 0.304 99 R C -0.486 175.717 176.300 -0.162 0.000 0.934 99 R CA 0.426 56.450 56.100 -0.125 0.000 1.102 99 R CB 0.124 30.329 30.300 -0.158 0.000 0.906 99 R HN 0.641 nan 8.270 nan 0.000 0.407 100 K N 6.511 126.855 120.400 -0.092 0.000 2.389 100 K HA 0.318 4.683 4.320 0.075 0.000 0.261 100 K C -0.499 176.073 176.600 -0.047 0.000 1.014 100 K CA -0.406 55.875 56.287 -0.010 0.000 0.920 100 K CB 1.301 33.874 32.500 0.121 0.000 1.149 100 K HN 0.508 nan 8.250 nan 0.000 0.444 101 I N 1.503 121.959 120.570 -0.191 0.000 2.498 101 I HA 0.207 4.423 4.170 0.075 0.000 0.301 101 I C 0.144 176.258 176.117 -0.004 0.000 0.984 101 I CA -0.736 60.456 61.300 -0.180 0.000 1.204 101 I CB 2.022 39.770 38.000 -0.419 0.000 1.362 101 I HN 0.396 nan 8.210 nan 0.000 0.471 102 T N 6.334 120.917 114.554 0.047 0.000 2.801 102 T HA 0.331 4.726 4.350 0.075 0.000 0.306 102 T C -0.024 174.671 174.700 -0.007 0.000 1.020 102 T CA -0.582 61.581 62.100 0.105 0.000 0.948 102 T CB 0.296 69.252 68.868 0.146 0.000 0.962 102 T HN 0.101 nan 8.240 nan 0.000 0.465 103 L N 6.091 127.257 121.223 -0.094 0.000 2.529 103 L HA 0.163 4.548 4.340 0.075 0.000 0.287 103 L C -0.922 175.721 176.870 -0.377 0.000 1.241 103 L CA -1.563 53.092 54.840 -0.308 0.000 0.857 103 L CB -0.035 41.704 42.059 -0.533 0.000 1.113 103 L HN 0.390 nan 8.230 nan 0.000 0.504 104 P HA -0.015 nan 4.420 nan 0.000 0.245 104 P C -1.023 176.212 177.300 -0.108 0.000 1.212 104 P CA 0.689 63.669 63.100 -0.200 0.000 0.774 104 P CB 0.017 31.690 31.700 -0.046 0.000 0.999 105 Y N -2.285 118.136 120.300 0.202 0.000 2.545 105 Y HA 0.602 5.196 4.550 0.072 0.000 0.348 105 Y C 0.698 176.767 175.900 0.283 0.000 1.002 105 Y CA -1.976 56.243 58.100 0.198 0.000 1.039 105 Y CB -0.102 38.463 38.460 0.175 0.000 1.271 105 Y HN -0.286 nan 8.280 nan 0.000 0.467 106 T N -1.745 113.017 114.554 0.347 0.000 2.726 106 T HA 0.373 4.768 4.350 0.075 0.000 0.294 106 T C 1.045 175.805 174.700 0.100 0.000 1.013 106 T CA -0.011 62.240 62.100 0.252 0.000 0.996 106 T CB 0.792 69.727 68.868 0.112 0.000 1.016 106 T HN 1.152 nan 8.240 nan 0.000 0.529 107 G N 1.090 109.629 108.800 -0.435 0.000 3.383 107 G HA2 0.143 4.148 3.960 0.075 0.000 0.251 107 G HA3 0.143 4.148 3.960 0.075 0.000 0.251 107 G C 0.474 174.872 174.900 -0.836 0.000 1.203 107 G CA -0.509 43.710 45.100 -1.468 0.000 0.852 107 G HN 0.985 nan 8.290 nan 0.000 0.531 108 N N -0.925 117.505 118.700 -0.450 0.000 2.466 108 N HA 0.160 4.945 4.740 0.075 0.000 0.294 108 N C 0.527 175.902 175.510 -0.226 0.000 1.129 108 N CA -0.827 51.985 53.050 -0.397 0.000 0.931 108 N CB 1.207 39.560 38.487 -0.223 0.000 1.193 108 N HN -0.062 nan 8.380 nan 0.000 0.500 109 Y N 0.777 120.981 120.300 -0.161 0.000 2.207 109 Y HA -0.161 4.422 4.550 0.057 0.000 0.287 109 Y C 1.992 177.837 175.900 -0.091 0.000 1.156 109 Y CA 1.996 60.023 58.100 -0.122 0.000 1.182 109 Y CB -0.295 38.110 38.460 -0.091 0.000 0.979 109 Y HN 0.763 nan 8.280 nan 0.000 0.521 110 E N -1.301 118.955 120.200 0.094 0.000 2.427 110 E HA -0.066 4.329 4.350 0.075 0.000 0.196 110 E C 1.494 178.110 176.600 0.027 0.000 1.028 110 E CA 0.701 57.131 56.400 0.049 0.000 0.864 110 E CB -0.247 29.480 29.700 0.046 0.000 0.813 110 E HN 0.528 nan 8.360 nan 0.000 0.514 111 N N 0.337 119.049 118.700 0.019 0.000 2.255 111 N HA -0.048 4.737 4.740 0.075 0.000 0.192 111 N C 1.490 176.983 175.510 -0.029 0.000 1.049 111 N CA 0.173 53.243 53.050 0.035 0.000 0.886 111 N CB 0.014 38.552 38.487 0.085 0.000 1.064 111 N HN -0.006 nan 8.380 nan 0.000 0.457 112 L N 2.409 123.586 121.223 -0.077 0.000 2.184 112 L HA -0.335 4.050 4.340 0.075 0.000 0.236 112 L C 2.412 179.174 176.870 -0.180 0.000 1.120 112 L CA 1.816 56.537 54.840 -0.197 0.000 0.844 112 L CB -1.343 40.665 42.059 -0.085 0.000 0.932 112 L HN 0.314 nan 8.230 nan 0.000 0.450 113 Q N -1.782 117.970 119.800 -0.080 0.000 2.030 113 Q HA -0.182 4.203 4.340 0.075 0.000 0.204 113 Q C 2.024 177.957 176.000 -0.113 0.000 0.986 113 Q CA 2.786 58.541 55.803 -0.080 0.000 0.843 113 Q CB -0.177 28.541 28.738 -0.034 0.000 0.904 113 Q HN 0.678 nan 8.270 nan 0.000 0.420 114 T N 0.312 114.818 114.554 -0.080 0.000 2.607 114 T HA -0.236 4.159 4.350 0.075 0.000 0.267 114 T C 1.845 176.419 174.700 -0.210 0.000 1.049 114 T CA 1.471 63.527 62.100 -0.074 0.000 1.162 114 T CB -0.847 68.019 68.868 -0.003 0.000 0.863 114 T HN 0.441 nan 8.240 nan 0.000 0.424 115 A N 1.394 124.086 122.820 -0.214 0.000 2.084 115 A HA 0.124 4.489 4.320 0.075 0.000 0.221 115 A C 2.405 179.648 177.584 -0.569 0.000 1.161 115 A CA 1.804 53.659 52.037 -0.303 0.000 0.653 115 A CB -0.858 17.949 19.000 -0.323 0.000 0.802 115 A HN 0.613 nan 8.150 nan 0.000 0.457 116 A N -1.831 120.693 122.820 -0.493 0.000 2.267 116 A HA 0.359 4.724 4.320 0.075 0.000 0.213 116 A C 0.664 178.037 177.584 -0.352 0.000 1.192 116 A CA 0.541 52.334 52.037 -0.406 0.000 0.851 116 A CB -0.561 18.301 19.000 -0.230 0.000 0.881 116 A HN 0.786 nan 8.150 nan 0.000 0.494 117 H N -1.085 117.962 119.070 -0.039 0.000 2.626 117 H HA -0.177 4.426 4.556 0.079 0.000 0.317 117 H C -0.083 175.223 175.328 -0.037 0.000 1.140 117 H CA 1.308 57.339 56.048 -0.028 0.000 1.134 117 H CB -1.557 28.193 29.762 -0.020 0.000 1.486 117 H HN 0.553 nan 8.280 nan 0.000 0.417 118 K N 0.862 121.260 120.400 -0.002 0.000 2.535 118 K HA 0.288 4.654 4.320 0.075 0.000 0.310 118 K C -0.815 175.749 176.600 -0.061 0.000 1.178 118 K CA -0.520 55.751 56.287 -0.026 0.000 1.052 118 K CB 0.618 33.098 32.500 -0.033 0.000 1.364 118 K HN 0.326 nan 8.250 nan 0.000 0.475 119 I N 1.735 122.270 120.570 -0.059 0.000 2.575 119 I HA 0.309 4.524 4.170 0.075 0.000 0.285 119 I C 1.500 177.549 176.117 -0.114 0.000 1.085 119 I CA -0.359 60.891 61.300 -0.084 0.000 1.403 119 I CB 1.255 39.211 38.000 -0.073 0.000 1.409 119 I HN 0.693 nan 8.210 nan 0.000 0.557 120 R N 3.311 123.716 120.500 -0.158 0.000 2.303 120 R HA -0.151 4.235 4.340 0.075 0.000 0.225 120 R C 0.731 176.922 176.300 -0.182 0.000 1.114 120 R CA 1.586 57.573 56.100 -0.187 0.000 1.007 120 R CB -0.741 29.394 30.300 -0.275 0.000 0.861 120 R HN 0.802 nan 8.270 nan 0.000 0.471 121 E N 0.831 120.939 120.200 -0.154 0.000 2.515 121 E HA -0.069 4.326 4.350 0.075 0.000 0.201 121 E C 0.413 176.945 176.600 -0.113 0.000 1.071 121 E CA 0.682 57.004 56.400 -0.131 0.000 0.880 121 E CB -0.052 29.588 29.700 -0.101 0.000 0.828 121 E HN 0.490 nan 8.360 nan 0.000 0.540 122 N N 0.056 118.690 118.700 -0.110 0.000 2.338 122 N HA 0.227 5.012 4.740 0.075 0.000 0.251 122 N C -1.064 174.380 175.510 -0.111 0.000 1.199 122 N CA -0.046 52.948 53.050 -0.094 0.000 0.879 122 N CB 0.585 39.031 38.487 -0.068 0.000 1.159 122 N HN -0.052 nan 8.380 nan 0.000 0.514 123 I N 0.559 121.039 120.570 -0.150 0.000 2.468 123 I HA 0.182 4.397 4.170 0.075 0.000 0.284 123 I C -0.899 175.081 176.117 -0.228 0.000 1.038 123 I CA -0.926 60.278 61.300 -0.160 0.000 1.083 123 I CB 1.525 39.437 38.000 -0.147 0.000 1.223 123 I HN -0.060 nan 8.210 nan 0.000 0.443 124 D N 7.757 128.032 120.400 -0.209 0.000 2.402 124 D HA 0.136 4.822 4.640 0.075 0.000 0.268 124 D C 0.311 176.397 176.300 -0.357 0.000 1.294 124 D CA 0.538 54.373 54.000 -0.274 0.000 0.945 124 D CB 0.517 41.217 40.800 -0.167 0.000 1.112 124 D HN 0.294 nan 8.370 nan 0.000 0.517 125 L N 1.353 122.196 121.223 -0.633 0.000 2.482 125 L HA 0.616 5.001 4.340 0.075 0.000 0.242 125 L C 1.345 177.890 176.870 -0.542 0.000 1.210 125 L CA -0.401 54.037 54.840 -0.669 0.000 0.819 125 L CB 0.347 41.803 42.059 -1.005 0.000 1.203 125 L HN 0.536 nan 8.230 nan 0.000 0.495 126 G N -0.854 107.808 108.800 -0.229 0.000 2.340 126 G HA2 -0.026 3.979 3.960 0.075 0.000 0.527 126 G HA3 -0.026 3.979 3.960 0.075 0.000 0.527 126 G C -0.237 174.665 174.900 0.004 0.000 1.381 126 G CA -0.763 44.358 45.100 0.034 0.000 1.001 126 G HN 0.432 nan 8.290 nan 0.000 0.626 127 L N 0.232 121.485 121.223 0.050 0.000 2.209 127 L HA 0.063 4.448 4.340 0.075 0.000 0.207 127 L C -0.270 176.602 176.870 0.004 0.000 1.094 127 L CA 1.192 56.035 54.840 0.006 0.000 0.790 127 L CB -0.931 41.157 42.059 0.048 0.000 0.932 127 L HN 0.368 nan 8.230 nan 0.000 0.447 128 P HA -0.136 nan 4.420 nan 0.000 0.218 128 P C 1.402 178.714 177.300 0.020 0.000 1.148 128 P CA 1.487 64.684 63.100 0.162 0.000 0.822 128 P CB 0.109 31.921 31.700 0.187 0.000 0.784 129 A N -0.646 122.158 122.820 -0.027 0.000 1.898 129 A HA -0.077 4.288 4.320 0.075 0.000 0.214 129 A C 2.145 179.672 177.584 -0.095 0.000 1.183 129 A CA 0.696 52.693 52.037 -0.068 0.000 0.622 129 A CB -1.510 17.427 19.000 -0.106 0.000 0.824 129 A HN 0.075 nan 8.150 nan 0.000 0.444 130 L N -0.030 121.132 121.223 -0.102 0.000 1.991 130 L HA -0.231 4.154 4.340 0.075 0.000 0.221 130 L C 2.610 179.372 176.870 -0.180 0.000 1.079 130 L CA 2.446 57.219 54.840 -0.111 0.000 0.778 130 L CB -0.575 41.440 42.059 -0.073 0.000 0.893 130 L HN 0.468 nan 8.230 nan 0.000 0.437 131 S N -1.650 113.877 115.700 -0.288 0.000 2.555 131 S HA -0.085 4.430 4.470 0.075 0.000 0.230 131 S C 1.892 176.348 174.600 -0.239 0.000 0.978 131 S CA 1.156 59.097 58.200 -0.431 0.000 0.934 131 S CB 0.054 62.633 63.200 -1.035 0.000 0.766 131 S HN 0.476 nan 8.310 nan 0.000 0.533 132 S N 0.421 116.039 115.700 -0.138 0.000 2.427 132 S HA 0.312 4.827 4.470 0.075 0.000 0.224 132 S C 2.190 176.746 174.600 -0.073 0.000 1.047 132 S CA 0.560 58.718 58.200 -0.071 0.000 0.953 132 S CB -0.315 62.860 63.200 -0.043 0.000 0.824 132 S HN 0.632 nan 8.310 nan 0.000 0.502 133 A N 1.805 124.569 122.820 -0.093 0.000 1.883 133 A HA -0.092 4.273 4.320 0.075 0.000 0.217 133 A C 1.962 179.480 177.584 -0.111 0.000 1.186 133 A CA 1.404 53.382 52.037 -0.098 0.000 0.624 133 A CB -0.873 18.065 19.000 -0.104 0.000 0.822 133 A HN 0.459 nan 8.150 nan 0.000 0.444 134 I N 0.003 120.495 120.570 -0.128 0.000 2.185 134 I HA -0.299 3.916 4.170 0.075 0.000 0.246 134 I C 2.562 178.635 176.117 -0.073 0.000 1.088 134 I CA 1.998 63.222 61.300 -0.126 0.000 1.347 134 I CB -0.545 37.356 38.000 -0.165 0.000 1.041 134 I HN 0.297 nan 8.210 nan 0.000 0.415 135 T N -1.125 113.390 114.554 -0.064 0.000 2.821 135 T HA -0.171 4.224 4.350 0.075 0.000 0.267 135 T C 1.895 176.694 174.700 0.166 0.000 1.046 135 T CA 1.864 63.984 62.100 0.032 0.000 1.139 135 T CB -0.507 68.381 68.868 0.033 0.000 0.871 135 T HN 0.550 nan 8.240 nan 0.000 0.454 136 T N -0.472 114.124 114.554 0.070 0.000 3.113 136 T HA 0.180 4.575 4.350 0.075 0.000 0.256 136 T C 1.604 176.332 174.700 0.048 0.000 1.131 136 T CA 0.185 62.327 62.100 0.070 0.000 1.074 136 T CB -0.201 68.662 68.868 -0.009 0.000 0.944 136 T HN 0.066 nan 8.240 nan 0.000 0.516 137 L N -0.656 120.580 121.223 0.022 0.000 2.349 137 L HA 0.419 4.804 4.340 0.075 0.000 0.200 137 L C 1.870 178.837 176.870 0.161 0.000 1.064 137 L CA 0.603 55.419 54.840 -0.040 0.000 0.821 137 L CB -0.968 40.871 42.059 -0.366 0.000 1.027 137 L HN 0.290 nan 8.230 nan 0.000 0.476 138 F N 0.531 120.447 119.950 -0.056 0.000 2.037 138 F HA -0.348 4.222 4.527 0.071 0.000 0.296 138 F C 0.950 176.676 175.800 -0.122 0.000 1.132 138 F CA 1.762 59.682 58.000 -0.134 0.000 1.211 138 F CB -0.479 38.318 39.000 -0.338 0.000 0.951 138 F HN 0.056 nan 8.300 nan 0.000 0.503 139 Y N 0.451 120.990 120.300 0.397 0.000 2.851 139 Y HA 0.095 4.690 4.550 0.076 0.000 0.369 139 Y C -0.249 175.730 175.900 0.131 0.000 1.226 139 Y CA -0.800 57.433 58.100 0.223 0.000 1.949 139 Y CB -1.795 36.803 38.460 0.230 0.000 2.059 139 Y HN 0.119 nan 8.280 nan 0.000 0.420 140 Y N 2.448 122.794 120.300 0.076 0.000 2.993 140 Y HA -0.086 4.506 4.550 0.070 0.000 0.340 140 Y C 0.356 176.267 175.900 0.019 0.000 1.273 140 Y CA 0.559 58.636 58.100 -0.037 0.000 1.545 140 Y CB 0.342 38.609 38.460 -0.321 0.000 1.275 140 Y HN 0.515 nan 8.280 nan 0.000 0.617 141 N N 3.420 121.644 118.700 -0.793 0.000 2.521 141 N HA 0.216 5.001 4.740 0.075 0.000 0.269 141 N C -0.597 174.494 175.510 -0.698 0.000 1.079 141 N CA 0.200 52.939 53.050 -0.518 0.000 0.980 141 N CB 1.649 40.022 38.487 -0.191 0.000 1.667 141 N HN 0.788 nan 8.380 nan 0.000 0.498 142 A N 2.597 125.153 122.820 -0.439 0.000 2.172 142 A HA -0.093 4.272 4.320 0.075 0.000 0.216 142 A C 1.766 179.296 177.584 -0.091 0.000 1.154 142 A CA 1.174 53.074 52.037 -0.229 0.000 0.701 142 A CB -0.132 18.898 19.000 0.050 0.000 0.789 142 A HN 0.797 nan 8.150 nan 0.000 0.465 143 Q N -0.008 119.732 119.800 -0.100 0.000 2.008 143 Q HA -0.122 4.263 4.340 0.075 0.000 0.196 143 Q C 2.492 178.443 176.000 -0.081 0.000 0.973 143 Q CA 1.818 57.597 55.803 -0.040 0.000 0.826 143 Q CB -0.083 28.644 28.738 -0.018 0.000 0.894 143 Q HN 0.804 nan 8.270 nan 0.000 0.439 144 S N 0.699 116.323 115.700 -0.127 0.000 2.383 144 S HA -0.105 4.410 4.470 0.075 0.000 0.227 144 S C 2.110 176.628 174.600 -0.136 0.000 1.026 144 S CA 0.860 58.990 58.200 -0.117 0.000 0.981 144 S CB -0.466 62.666 63.200 -0.113 0.000 0.818 144 S HN 0.427 nan 8.310 nan 0.000 0.472 145 A N 3.640 126.340 122.820 -0.200 0.000 1.859 145 A HA -0.063 4.302 4.320 0.075 0.000 0.217 145 A C 0.352 177.893 177.584 -0.071 0.000 1.198 145 A CA 1.958 53.923 52.037 -0.121 0.000 0.629 145 A CB -2.006 16.962 19.000 -0.055 0.000 0.830 145 A HN 0.556 nan 8.150 nan 0.000 0.446 146 P HA -0.136 nan 4.420 nan 0.000 0.217 146 P C 1.786 178.988 177.300 -0.162 0.000 1.150 146 P CA 2.148 65.094 63.100 -0.256 0.000 0.832 146 P CB -0.367 31.031 31.700 -0.504 0.000 0.787 147 S N 0.044 115.662 115.700 -0.136 0.000 2.383 147 S HA -0.051 4.464 4.470 0.075 0.000 0.227 147 S C 2.198 176.747 174.600 -0.085 0.000 1.026 147 S CA 1.013 59.150 58.200 -0.104 0.000 0.981 147 S CB -1.597 61.547 63.200 -0.093 0.000 0.818 147 S HN 0.149 nan 8.310 nan 0.000 0.472 148 A N 1.604 124.372 122.820 -0.085 0.000 2.024 148 A HA 0.101 4.466 4.320 0.075 0.000 0.220 148 A C 2.226 179.765 177.584 -0.075 0.000 1.164 148 A CA 1.299 53.284 52.037 -0.086 0.000 0.643 148 A CB -0.729 18.212 19.000 -0.099 0.000 0.806 148 A HN 0.549 nan 8.150 nan 0.000 0.451 149 L N -1.289 119.907 121.223 -0.044 0.000 2.162 149 L HA -0.050 4.336 4.340 0.075 0.000 0.205 149 L C 2.282 179.178 176.870 0.042 0.000 1.086 149 L CA 0.101 54.954 54.840 0.021 0.000 0.778 149 L CB -0.305 41.840 42.059 0.144 0.000 0.928 149 L HN 0.242 nan 8.230 nan 0.000 0.446 150 L N -0.312 120.922 121.223 0.019 0.000 1.997 150 L HA -0.248 4.137 4.340 0.075 0.000 0.216 150 L C 2.531 179.410 176.870 0.015 0.000 1.074 150 L CA 1.780 56.646 54.840 0.043 0.000 0.763 150 L CB -1.087 40.960 42.059 -0.020 0.000 0.890 150 L HN 0.041 nan 8.230 nan 0.000 0.434 151 V N -0.819 119.073 119.914 -0.037 0.000 2.407 151 V HA -0.266 3.899 4.120 0.075 0.000 0.248 151 V C 2.482 178.566 176.094 -0.016 0.000 1.055 151 V CA 1.205 63.469 62.300 -0.058 0.000 1.049 151 V CB -0.416 31.353 31.823 -0.089 0.000 0.662 151 V HN 0.388 nan 8.190 nan 0.000 0.455 152 L N 0.427 121.647 121.223 -0.005 0.000 2.056 152 L HA -0.126 4.259 4.340 0.075 0.000 0.207 152 L C 2.425 179.340 176.870 0.076 0.000 1.078 152 L CA 2.521 57.372 54.840 0.018 0.000 0.749 152 L CB -0.324 41.721 42.059 -0.023 0.000 0.901 152 L HN 0.468 nan 8.230 nan 0.000 0.433 153 I N -2.031 118.590 120.570 0.085 0.000 2.439 153 I HA -0.267 3.948 4.170 0.075 0.000 0.251 153 I C 2.166 178.365 176.117 0.137 0.000 1.139 153 I CA 1.012 62.374 61.300 0.105 0.000 1.438 153 I CB -0.303 37.721 38.000 0.039 0.000 1.085 153 I HN 0.375 nan 8.210 nan 0.000 0.427 154 Q N 1.333 121.215 119.800 0.137 0.000 2.119 154 Q HA -0.124 4.261 4.340 0.075 0.000 0.201 154 Q C 2.024 178.110 176.000 0.144 0.000 0.972 154 Q CA 2.236 58.117 55.803 0.130 0.000 0.847 154 Q CB -0.212 28.558 28.738 0.052 0.000 0.903 154 Q HN 0.715 nan 8.270 nan 0.000 0.433 155 T N -2.667 111.971 114.554 0.140 0.000 3.148 155 T HA 0.013 4.408 4.350 0.075 0.000 0.253 155 T C 1.470 176.393 174.700 0.371 0.000 1.134 155 T CA 1.040 63.273 62.100 0.220 0.000 1.051 155 T CB 0.037 68.987 68.868 0.136 0.000 0.959 155 T HN 0.397 nan 8.240 nan 0.000 0.525 156 T N -2.340 112.406 114.554 0.320 0.000 3.408 156 T HA 0.529 4.924 4.350 0.075 0.000 0.273 156 T C 2.170 177.114 174.700 0.407 0.000 0.983 156 T CA 0.454 62.802 62.100 0.414 0.000 1.087 156 T CB -0.566 68.530 68.868 0.381 0.000 1.170 156 T HN 0.234 nan 8.240 nan 0.000 0.456 157 A N 2.062 125.057 122.820 0.292 0.000 1.874 157 A HA 0.085 4.451 4.320 0.075 0.000 0.214 157 A C 2.301 179.897 177.584 0.020 0.000 1.189 157 A CA 1.260 53.425 52.037 0.213 0.000 0.615 157 A CB -0.523 18.555 19.000 0.130 0.000 0.830 157 A HN 0.534 nan 8.150 nan 0.000 0.443 158 E N 0.353 120.586 120.200 0.056 0.000 2.150 158 E HA -0.086 4.309 4.350 0.075 0.000 0.193 158 E C 2.235 178.904 176.600 0.115 0.000 0.985 158 E CA 1.012 57.449 56.400 0.062 0.000 0.814 158 E CB -0.551 29.241 29.700 0.153 0.000 0.752 158 E HN 0.559 nan 8.360 nan 0.000 0.466 159 A N 1.826 124.735 122.820 0.149 0.000 1.948 159 A HA -0.128 4.237 4.320 0.075 0.000 0.220 159 A C 2.410 179.998 177.584 0.007 0.000 1.177 159 A CA 2.102 54.227 52.037 0.147 0.000 0.636 159 A CB -0.460 18.680 19.000 0.233 0.000 0.815 159 A HN 0.285 nan 8.150 nan 0.000 0.449 160 A N -1.007 121.754 122.820 -0.099 0.000 2.021 160 A HA 0.079 4.444 4.320 0.075 0.000 0.216 160 A C 2.143 179.544 177.584 -0.305 0.000 1.163 160 A CA 1.150 53.003 52.037 -0.308 0.000 0.676 160 A CB -0.237 18.355 19.000 -0.681 0.000 0.818 160 A HN 0.483 nan 8.150 nan 0.000 0.453 161 R N -1.789 118.521 120.500 -0.316 0.000 2.090 161 R HA 0.129 4.514 4.340 0.075 0.000 0.228 161 R C -0.714 175.336 176.300 -0.416 0.000 1.110 161 R CA 0.787 56.592 56.100 -0.493 0.000 0.973 161 R CB -0.032 29.675 30.300 -0.988 0.000 0.869 161 R HN 0.424 nan 8.270 nan 0.000 0.440 162 F N -0.322 119.618 119.950 -0.016 0.000 2.536 162 F HA 0.290 4.846 4.527 0.049 0.000 0.322 162 F C 0.876 176.732 175.800 0.093 0.000 1.144 162 F CA -1.156 56.892 58.000 0.081 0.000 0.924 162 F CB 1.843 40.921 39.000 0.130 0.000 1.181 162 F HN -0.280 nan 8.300 nan 0.000 0.438 163 K N 2.179 122.751 120.400 0.287 0.000 2.148 163 K HA -0.207 4.158 4.320 0.075 0.000 0.204 163 K C 1.834 178.608 176.600 0.290 0.000 1.050 163 K CA 1.445 57.856 56.287 0.207 0.000 0.942 163 K CB -0.183 32.399 32.500 0.138 0.000 0.724 163 K HN 0.659 nan 8.250 nan 0.000 0.446 164 Y N 1.650 122.057 120.300 0.178 0.000 2.151 164 Y HA -0.238 4.361 4.550 0.081 0.000 0.284 164 Y C 1.577 177.600 175.900 0.204 0.000 1.166 164 Y CA 1.554 59.747 58.100 0.155 0.000 1.163 164 Y CB -0.306 38.229 38.460 0.124 0.000 0.974 164 Y HN 0.053 nan 8.280 nan 0.000 0.511 165 I N -0.126 120.561 120.570 0.195 0.000 2.286 165 I HA -0.227 3.988 4.170 0.075 0.000 0.245 165 I C 2.466 178.718 176.117 0.225 0.000 1.104 165 I CA 1.522 62.898 61.300 0.126 0.000 1.397 165 I CB -0.617 37.477 38.000 0.156 0.000 1.072 165 I HN 0.195 nan 8.210 nan 0.000 0.417 166 E N 1.550 121.888 120.200 0.229 0.000 2.097 166 E HA -0.274 4.121 4.350 0.075 0.000 0.196 166 E C 2.328 179.101 176.600 0.289 0.000 1.000 166 E CA 1.339 57.888 56.400 0.248 0.000 0.804 166 E CB 0.082 29.841 29.700 0.098 0.000 0.740 166 E HN 0.290 nan 8.360 nan 0.000 0.454 167 R N 0.009 120.627 120.500 0.198 0.000 2.057 167 R HA -0.080 4.305 4.340 0.075 0.000 0.229 167 R C 2.429 178.747 176.300 0.029 0.000 1.136 167 R CA 1.395 57.569 56.100 0.123 0.000 0.952 167 R CB -1.395 28.970 30.300 0.107 0.000 0.848 167 R HN 0.446 nan 8.270 nan 0.000 0.430 168 H N 0.511 119.614 119.070 0.055 0.000 2.292 168 H HA -0.152 4.446 4.556 0.071 0.000 0.292 168 H C 2.000 177.352 175.328 0.039 0.000 1.100 168 H CA 2.255 58.257 56.048 -0.077 0.000 1.238 168 H CB -0.429 29.156 29.762 -0.295 0.000 1.355 168 H HN 0.075 nan 8.280 nan 0.000 0.484 169 V N 0.797 120.901 119.914 0.318 0.000 2.809 169 V HA -0.022 4.144 4.120 0.075 0.000 0.256 169 V C 2.373 178.533 176.094 0.110 0.000 1.080 169 V CA 1.567 64.044 62.300 0.295 0.000 1.102 169 V CB -0.774 31.154 31.823 0.176 0.000 0.705 169 V HN 0.470 nan 8.190 nan 0.000 0.475 170 A N -0.403 122.554 122.820 0.228 0.000 2.015 170 A HA -0.132 4.233 4.320 0.075 0.000 0.219 170 A C 2.297 179.950 177.584 0.114 0.000 1.163 170 A CA 1.725 53.903 52.037 0.235 0.000 0.646 170 A CB -0.492 18.686 19.000 0.298 0.000 0.806 170 A HN 0.573 nan 8.150 nan 0.000 0.448 171 K N -1.365 119.078 120.400 0.070 0.000 2.057 171 K HA -0.085 4.281 4.320 0.075 0.000 0.206 171 K C -0.516 176.001 176.600 -0.138 0.000 1.050 171 K CA 0.858 57.089 56.287 -0.093 0.000 0.935 171 K CB -0.144 32.210 32.500 -0.242 0.000 0.715 171 K HN 0.557 nan 8.250 nan 0.000 0.439 172 Y N 0.090 120.403 120.300 0.022 0.000 2.504 172 Y HA 0.120 4.716 4.550 0.077 0.000 0.339 172 Y C 0.719 176.665 175.900 0.078 0.000 0.974 172 Y CA -0.469 57.679 58.100 0.080 0.000 1.232 172 Y CB 1.359 39.940 38.460 0.201 0.000 1.108 172 Y HN -0.274 nan 8.280 nan 0.000 0.509 173 V N 1.078 121.095 119.914 0.171 0.000 3.431 173 V HA 0.250 4.415 4.120 0.075 0.000 0.255 173 V C 1.228 177.403 176.094 0.134 0.000 1.403 173 V CA 0.964 63.344 62.300 0.133 0.000 1.101 173 V CB 0.909 32.790 31.823 0.098 0.000 0.891 173 V HN 0.722 nan 8.190 nan 0.000 0.446 174 A N -0.931 121.955 122.820 0.110 0.000 2.624 174 A HA 0.629 4.995 4.320 0.075 0.000 0.287 174 A C 0.384 178.029 177.584 0.102 0.000 1.087 174 A CA 0.574 52.661 52.037 0.083 0.000 0.964 174 A CB 0.657 19.677 19.000 0.034 0.000 1.231 174 A HN 0.320 nan 8.150 nan 0.000 0.551 175 T N -0.420 114.237 114.554 0.173 0.000 2.802 175 T HA 0.444 4.839 4.350 0.075 0.000 0.311 175 T C -1.807 173.078 174.700 0.309 0.000 1.405 175 T CA -0.651 61.575 62.100 0.210 0.000 1.016 175 T CB 0.964 69.952 68.868 0.200 0.000 1.352 175 T HN 0.209 nan 8.240 nan 0.000 0.498 176 N N 1.073 119.893 118.700 0.202 0.000 2.477 176 N HA 0.733 5.518 4.740 0.075 0.000 0.284 176 N C -0.599 174.948 175.510 0.062 0.000 1.182 176 N CA -0.486 52.622 53.050 0.097 0.000 0.949 176 N CB 1.099 39.568 38.487 -0.031 0.000 1.204 176 N HN 0.649 nan 8.380 nan 0.000 0.526 177 F N -1.597 118.138 119.950 -0.357 0.000 2.953 177 F HA 0.694 5.264 4.527 0.071 0.000 0.360 177 F C -0.866 174.767 175.800 -0.278 0.000 1.249 177 F CA -0.988 56.760 58.000 -0.420 0.000 1.063 177 F CB 1.160 39.614 39.000 -0.911 0.000 1.500 177 F HN 0.027 nan 8.300 nan 0.000 0.517 178 K N 0.268 120.646 120.400 -0.037 0.000 2.464 178 K HA 0.424 4.789 4.320 0.075 0.000 0.253 178 K C -2.983 173.594 176.600 -0.038 0.000 0.933 178 K CA -1.871 54.306 56.287 -0.182 0.000 0.801 178 K CB 2.130 34.574 32.500 -0.094 0.000 1.271 178 K HN 0.249 nan 8.250 nan 0.000 0.430 179 P HA -0.080 nan 4.420 nan 0.000 0.260 179 P C -0.091 177.164 177.300 -0.074 0.000 1.172 179 P CA 0.460 63.497 63.100 -0.105 0.000 0.760 179 P CB 0.321 31.922 31.700 -0.165 0.000 0.773 180 N N 4.044 122.695 118.700 -0.081 0.000 2.392 180 N HA 0.025 4.811 4.740 0.075 0.000 0.177 180 N C 0.886 176.387 175.510 -0.015 0.000 1.066 180 N CA 0.518 53.538 53.050 -0.049 0.000 0.895 180 N CB 0.048 38.491 38.487 -0.074 0.000 0.988 180 N HN 0.411 nan 8.380 nan 0.000 0.457 181 L N -3.283 117.927 121.223 -0.022 0.000 1.609 181 L HA -0.163 4.222 4.340 0.075 0.000 0.501 181 L C 1.452 178.335 176.870 0.022 0.000 0.750 181 L CA 0.564 55.403 54.840 -0.002 0.000 2.750 181 L CB -1.441 40.632 42.059 0.024 0.000 0.989 181 L HN 0.178 nan 8.230 nan 0.000 0.640 182 A N 0.524 123.383 122.820 0.066 0.000 1.874 182 A HA 0.039 4.404 4.320 0.075 0.000 0.214 182 A C 1.786 179.403 177.584 0.053 0.000 1.189 182 A CA 1.700 53.824 52.037 0.145 0.000 0.615 182 A CB -0.324 18.887 19.000 0.351 0.000 0.830 182 A HN 0.387 nan 8.150 nan 0.000 0.443 183 I N 0.345 120.879 120.570 -0.060 0.000 2.208 183 I HA -0.262 3.953 4.170 0.075 0.000 0.245 183 I C 2.179 178.227 176.117 -0.117 0.000 1.097 183 I CA 0.935 62.144 61.300 -0.152 0.000 1.363 183 I CB -0.382 37.497 38.000 -0.201 0.000 1.051 183 I HN 0.259 nan 8.210 nan 0.000 0.413 184 I N 0.222 120.731 120.570 -0.101 0.000 2.099 184 I HA -0.304 3.912 4.170 0.075 0.000 0.239 184 I C 2.773 178.849 176.117 -0.070 0.000 1.066 184 I CA 1.566 62.803 61.300 -0.106 0.000 1.324 184 I CB -1.436 36.504 38.000 -0.100 0.000 1.037 184 I HN 0.188 nan 8.210 nan 0.000 0.401 185 S N 0.589 116.260 115.700 -0.048 0.000 2.383 185 S HA -0.145 4.371 4.470 0.075 0.000 0.229 185 S C 1.968 176.533 174.600 -0.059 0.000 1.030 185 S CA 1.072 59.251 58.200 -0.036 0.000 1.002 185 S CB -0.128 63.056 63.200 -0.026 0.000 0.829 185 S HN 0.192 nan 8.310 nan 0.000 0.467 186 L N 1.793 122.913 121.223 -0.171 0.000 2.017 186 L HA -0.036 4.349 4.340 0.075 0.000 0.208 186 L C 2.343 179.142 176.870 -0.119 0.000 1.073 186 L CA 1.743 56.292 54.840 -0.484 0.000 0.745 186 L CB -1.620 39.793 42.059 -1.077 0.000 0.894 186 L HN 0.401 nan 8.230 nan 0.000 0.432 187 E N -0.249 119.947 120.200 -0.007 0.000 2.021 187 E HA -0.258 4.138 4.350 0.075 0.000 0.200 187 E C 1.634 178.391 176.600 0.263 0.000 1.015 187 E CA 1.489 58.006 56.400 0.194 0.000 0.824 187 E CB -0.229 29.508 29.700 0.063 0.000 0.762 187 E HN 0.456 nan 8.360 nan 0.000 0.454 188 N N 0.238 119.026 118.700 0.147 0.000 2.635 188 N HA -0.139 4.646 4.740 0.075 0.000 0.191 188 N C 1.179 176.803 175.510 0.191 0.000 1.155 188 N CA 0.907 54.050 53.050 0.157 0.000 0.927 188 N CB 0.128 38.657 38.487 0.071 0.000 0.976 188 N HN 0.183 nan 8.380 nan 0.000 0.448 189 Q N -1.873 118.080 119.800 0.255 0.000 2.210 189 Q HA 0.136 4.521 4.340 0.075 0.000 0.252 189 Q C -0.618 175.613 176.000 0.386 0.000 0.811 189 Q CA -0.401 55.552 55.803 0.250 0.000 0.953 189 Q CB 0.314 29.152 28.738 0.166 0.000 1.136 189 Q HN 0.353 nan 8.270 nan 0.000 0.491 190 W N 1.095 122.611 121.300 0.360 0.000 2.774 190 W HA 0.273 5.077 4.660 0.240 0.000 0.353 190 W C 0.784 177.392 176.519 0.147 0.000 1.373 190 W CA 1.345 58.872 57.345 0.303 0.000 1.432 190 W CB 0.023 29.650 29.460 0.277 0.000 1.545 190 W HN 0.132 nan 8.180 nan 0.000 0.531 191 S N 2.438 118.062 115.700 -0.127 0.000 6.329 191 S HA -0.169 4.346 4.470 0.075 0.000 0.095 191 S C 1.407 175.917 174.600 -0.150 0.000 1.293 191 S CA 0.500 58.560 58.200 -0.232 0.000 1.131 191 S CB -1.484 61.721 63.200 0.007 0.000 1.088 191 S HN 0.742 nan 8.310 nan 0.000 0.497 192 A N 1.787 124.587 122.820 -0.034 0.000 1.898 192 A HA 0.187 4.552 4.320 0.075 0.000 0.216 192 A C 1.876 179.403 177.584 -0.095 0.000 1.181 192 A CA 1.845 53.857 52.037 -0.041 0.000 0.620 192 A CB -0.732 18.281 19.000 0.022 0.000 0.819 192 A HN 0.549 nan 8.150 nan 0.000 0.442 193 L N 0.217 121.421 121.223 -0.032 0.000 2.046 193 L HA -0.124 4.261 4.340 0.075 0.000 0.208 193 L C 2.738 179.496 176.870 -0.187 0.000 1.077 193 L CA 2.255 57.068 54.840 -0.045 0.000 0.747 193 L CB -0.773 41.384 42.059 0.164 0.000 0.896 193 L HN 0.356 nan 8.230 nan 0.000 0.432 194 S N -0.781 114.755 115.700 -0.273 0.000 2.368 194 S HA -0.209 4.306 4.470 0.075 0.000 0.224 194 S C 1.885 176.365 174.600 -0.200 0.000 1.029 194 S CA 1.382 59.387 58.200 -0.325 0.000 0.988 194 S CB -0.192 62.662 63.200 -0.577 0.000 0.838 194 S HN 0.437 nan 8.310 nan 0.000 0.462 195 K N 1.357 121.639 120.400 -0.197 0.000 2.057 195 K HA -0.107 4.258 4.320 0.075 0.000 0.207 195 K C 2.108 178.645 176.600 -0.106 0.000 1.049 195 K CA 1.405 57.619 56.287 -0.121 0.000 0.931 195 K CB -0.191 32.236 32.500 -0.121 0.000 0.714 195 K HN 0.093 nan 8.250 nan 0.000 0.440 196 Q N 0.249 119.868 119.800 -0.301 0.000 2.212 196 Q HA 0.181 4.566 4.340 0.075 0.000 0.199 196 Q C 1.870 177.532 176.000 -0.564 0.000 0.950 196 Q CA 1.181 56.655 55.803 -0.549 0.000 0.863 196 Q CB 0.109 28.186 28.738 -1.101 0.000 0.944 196 Q HN 0.394 nan 8.270 nan 0.000 0.465 197 I N -0.322 119.991 120.570 -0.428 0.000 2.394 197 I HA -0.221 3.994 4.170 0.075 0.000 0.251 197 I C 1.760 177.896 176.117 0.033 0.000 1.136 197 I CA 0.772 62.012 61.300 -0.100 0.000 1.425 197 I CB -0.224 37.780 38.000 0.007 0.000 1.079 197 I HN 0.198 nan 8.210 nan 0.000 0.425 198 F N 1.569 121.465 119.950 -0.090 0.000 2.084 198 F HA -0.205 4.366 4.527 0.074 0.000 0.296 198 F C 2.116 177.898 175.800 -0.029 0.000 1.111 198 F CA 1.580 59.543 58.000 -0.061 0.000 1.224 198 F CB -0.195 38.740 39.000 -0.109 0.000 0.991 198 F HN -0.143 nan 8.300 nan 0.000 0.471 199 L N 1.069 122.285 121.223 -0.011 0.000 2.042 199 L HA -0.122 4.263 4.340 0.075 0.000 0.210 199 L C 2.596 179.429 176.870 -0.062 0.000 1.076 199 L CA 1.883 56.704 54.840 -0.032 0.000 0.749 199 L CB -1.914 40.170 42.059 0.042 0.000 0.893 199 L HN 0.259 nan 8.230 nan 0.000 0.432 200 A N -1.320 121.504 122.820 0.007 0.000 2.277 200 A HA -0.179 4.186 4.320 0.075 0.000 0.208 200 A C 2.069 179.796 177.584 0.240 0.000 1.202 200 A CA 0.859 52.978 52.037 0.138 0.000 0.762 200 A CB -0.594 18.527 19.000 0.202 0.000 0.770 200 A HN 0.607 nan 8.150 nan 0.000 0.487 201 Q N -0.496 119.335 119.800 0.053 0.000 2.187 201 Q HA -0.078 4.307 4.340 0.075 0.000 0.199 201 Q C 1.344 177.315 176.000 -0.047 0.000 0.957 201 Q CA 1.132 56.895 55.803 -0.065 0.000 0.857 201 Q CB -0.094 28.451 28.738 -0.321 0.000 0.929 201 Q HN 0.633 nan 8.270 nan 0.000 0.453 202 N N 1.025 119.689 118.700 -0.060 0.000 2.333 202 N HA -0.086 4.699 4.740 0.075 0.000 0.178 202 N C 0.813 176.326 175.510 0.005 0.000 1.018 202 N CA 0.842 53.869 53.050 -0.037 0.000 0.882 202 N CB 0.150 38.615 38.487 -0.036 0.000 0.984 202 N HN 0.388 nan 8.380 nan 0.000 0.434 203 Q N 0.016 119.835 119.800 0.032 0.000 2.302 203 Q HA 0.315 4.700 4.340 0.075 0.000 0.332 203 Q C 0.152 176.190 176.000 0.064 0.000 0.913 203 Q CA -0.430 55.399 55.803 0.044 0.000 1.098 203 Q CB -0.235 28.533 28.738 0.050 0.000 1.236 203 Q HN 0.113 nan 8.270 nan 0.000 0.436 204 G N 0.611 109.456 108.800 0.076 0.000 2.412 204 G HA2 -0.180 3.826 3.960 0.075 0.000 0.297 204 G HA3 -0.180 3.826 3.960 0.075 0.000 0.297 204 G C 0.829 175.789 174.900 0.100 0.000 0.965 204 G CA 0.764 45.923 45.100 0.098 0.000 1.134 204 G HN 1.103 nan 8.290 nan 0.000 0.511 205 G N -0.777 108.098 108.800 0.125 0.000 2.612 205 G HA2 -0.110 3.895 3.960 0.075 0.000 0.200 205 G HA3 -0.110 3.895 3.960 0.075 0.000 0.200 205 G C 0.544 175.469 174.900 0.041 0.000 1.053 205 G CA 0.540 45.643 45.100 0.005 0.000 0.707 205 G HN 1.716 nan 8.290 nan 0.000 0.497 206 K N 0.927 121.374 120.400 0.078 0.000 2.218 206 K HA 0.649 5.014 4.320 0.075 0.000 0.276 206 K C -0.219 176.547 176.600 0.276 0.000 1.022 206 K CA -0.783 55.565 56.287 0.102 0.000 0.946 206 K CB 1.086 33.616 32.500 0.050 0.000 1.000 206 K HN -0.049 nan 8.250 nan 0.000 0.468 207 F N 1.912 121.855 119.950 -0.013 0.000 2.496 207 F HA 0.104 4.676 4.527 0.075 0.000 0.344 207 F C 1.968 177.774 175.800 0.010 0.000 1.155 207 F CA -0.864 57.138 58.000 0.003 0.000 1.302 207 F CB 0.473 39.474 39.000 0.001 0.000 1.159 207 F HN 0.724 nan 8.300 nan 0.000 0.595 208 R N 0.695 121.305 120.500 0.183 0.000 2.066 208 R HA 0.047 4.433 4.340 0.075 0.000 0.224 208 R C -0.325 176.041 176.300 0.110 0.000 1.122 208 R CA 0.826 56.991 56.100 0.108 0.000 0.974 208 R CB 0.046 30.382 30.300 0.059 0.000 0.871 208 R HN 0.727 nan 8.270 nan 0.000 0.435 209 N N 0.677 119.449 118.700 0.119 0.000 2.335 209 N HA 0.338 5.123 4.740 0.075 0.000 0.304 209 N C -2.799 172.837 175.510 0.210 0.000 1.135 209 N CA -1.726 51.394 53.050 0.117 0.000 0.817 209 N CB 2.148 40.675 38.487 0.066 0.000 1.294 209 N HN 0.042 nan 8.380 nan 0.000 0.497 210 P HA 0.196 nan 4.420 nan 0.000 0.281 210 P C -1.040 176.355 177.300 0.158 0.000 1.249 210 P CA -0.333 62.868 63.100 0.168 0.000 0.810 210 P CB 1.123 32.860 31.700 0.062 0.000 1.008 211 V N 2.472 122.494 119.914 0.179 0.000 2.417 211 V HA 0.252 4.418 4.120 0.075 0.000 0.291 211 V C -0.141 175.930 176.094 -0.039 0.000 1.024 211 V CA -0.225 62.139 62.300 0.106 0.000 0.861 211 V CB 1.294 33.239 31.823 0.204 0.000 0.985 211 V HN 0.481 nan 8.190 nan 0.000 0.436 212 D N 4.412 124.768 120.400 -0.073 0.000 2.280 212 D HA 0.661 5.346 4.640 0.075 0.000 0.236 212 D C -0.517 175.644 176.300 -0.232 0.000 1.082 212 D CA -0.030 53.870 54.000 -0.167 0.000 0.834 212 D CB 1.374 42.122 40.800 -0.087 0.000 1.100 212 D HN 0.332 nan 8.370 nan 0.000 0.486 213 L N 2.428 123.357 121.223 -0.489 0.000 2.256 213 L HA 0.658 5.043 4.340 0.075 0.000 0.261 213 L C -0.905 175.799 176.870 -0.278 0.000 1.022 213 L CA -1.023 53.542 54.840 -0.459 0.000 0.828 213 L CB 1.439 43.098 42.059 -0.666 0.000 1.374 213 L HN 0.260 nan 8.230 nan 0.000 0.436 214 I N 0.577 121.151 120.570 0.007 0.000 2.478 214 I HA 0.283 4.498 4.170 0.075 0.000 0.287 214 I C -0.377 175.896 176.117 0.260 0.000 1.042 214 I CA -0.503 60.891 61.300 0.157 0.000 1.067 214 I CB 1.755 39.799 38.000 0.072 0.000 1.233 214 I HN 0.358 nan 8.210 nan 0.000 0.431 215 K N 6.527 127.106 120.400 0.299 0.000 2.380 215 K HA 0.132 4.497 4.320 0.075 0.000 0.267 215 K C -1.602 175.070 176.600 0.119 0.000 0.990 215 K CA -1.137 55.254 56.287 0.174 0.000 0.946 215 K CB 0.183 32.720 32.500 0.061 0.000 0.937 215 K HN 0.256 nan 8.250 nan 0.000 0.491 216 P HA -0.171 nan 4.420 nan 0.000 0.222 216 P C 0.780 178.114 177.300 0.057 0.000 1.142 216 P CA 1.320 64.473 63.100 0.089 0.000 0.788 216 P CB 0.079 31.846 31.700 0.112 0.000 0.767 217 T N -6.960 107.624 114.554 0.051 0.000 3.023 217 T HA 0.443 4.839 4.350 0.075 0.000 0.253 217 T C 1.323 176.044 174.700 0.035 0.000 1.038 217 T CA 0.409 62.530 62.100 0.035 0.000 0.962 217 T CB -0.075 68.807 68.868 0.023 0.000 1.018 217 T HN 0.175 nan 8.240 nan 0.000 0.521 218 G N 0.988 109.817 108.800 0.049 0.000 2.143 218 G HA2 -0.164 3.841 3.960 0.075 0.000 0.175 218 G HA3 -0.164 3.841 3.960 0.075 0.000 0.175 218 G C -0.331 174.605 174.900 0.060 0.000 1.004 218 G CA -0.501 44.627 45.100 0.047 0.000 0.671 218 G HN 0.607 nan 8.290 nan 0.000 0.512 219 Q N 0.218 120.066 119.800 0.079 0.000 2.331 219 Q HA 0.505 4.891 4.340 0.075 0.000 0.257 219 Q C 0.470 176.579 176.000 0.182 0.000 0.957 219 Q CA -0.511 55.349 55.803 0.094 0.000 0.923 219 Q CB 0.861 29.632 28.738 0.056 0.000 1.212 219 Q HN 0.312 nan 8.270 nan 0.000 0.443 220 R N 3.105 123.691 120.500 0.144 0.000 2.242 220 R HA 0.201 4.586 4.340 0.075 0.000 0.334 220 R C -0.632 175.802 176.300 0.222 0.000 1.071 220 R CA -0.006 56.181 56.100 0.145 0.000 0.922 220 R CB 0.176 30.512 30.300 0.061 0.000 1.023 220 R HN 0.418 nan 8.270 nan 0.000 0.458 221 F N 0.408 120.358 119.950 0.001 0.000 2.697 221 F HA 0.542 5.113 4.527 0.074 0.000 0.386 221 F C -0.782 175.018 175.800 -0.001 0.000 1.154 221 F CA -1.309 56.688 58.000 -0.005 0.000 1.108 221 F CB 0.844 39.835 39.000 -0.014 0.000 1.429 221 F HN 0.373 nan 8.300 nan 0.000 0.509 222 Q N 0.947 120.765 119.800 0.030 0.000 2.345 222 Q HA 0.654 5.039 4.340 0.075 0.000 0.275 222 Q C -2.126 173.855 176.000 -0.032 0.000 1.063 222 Q CA -1.223 54.487 55.803 -0.154 0.000 0.819 222 Q CB 2.408 31.106 28.738 -0.067 0.000 1.356 222 Q HN 0.921 nan 8.270 nan 0.000 0.418 223 V N 1.391 121.234 119.914 -0.118 0.000 2.547 223 V HA 0.658 4.823 4.120 0.075 0.000 0.299 223 V C -0.344 175.538 176.094 -0.353 0.000 1.040 223 V CA 0.705 62.925 62.300 -0.132 0.000 0.913 223 V CB 1.731 33.527 31.823 -0.046 0.000 0.992 223 V HN 1.087 nan 8.190 nan 0.000 0.449 224 T N 3.687 117.844 114.554 -0.662 0.000 3.412 224 T HA 0.400 4.795 4.350 0.075 0.000 0.305 224 T C -0.297 173.774 174.700 -1.048 0.000 0.892 224 T CA 0.061 61.666 62.100 -0.825 0.000 0.936 224 T CB -0.701 68.002 68.868 -0.275 0.000 1.202 224 T HN 0.823 nan 8.240 nan 0.000 0.621 225 N N -0.511 117.535 118.700 -1.090 0.000 2.396 225 N HA 0.378 5.163 4.740 0.075 0.000 0.275 225 N C 0.296 175.579 175.510 -0.379 0.000 1.218 225 N CA -0.652 52.044 53.050 -0.590 0.000 0.812 225 N CB 1.903 40.223 38.487 -0.278 0.000 1.592 225 N HN -0.110 nan 8.380 nan 0.000 0.480 226 V N -0.148 119.686 119.914 -0.134 0.000 3.305 226 V HA -0.083 4.082 4.120 0.075 0.000 0.269 226 V C 0.563 176.567 176.094 -0.151 0.000 1.157 226 V CA 1.703 63.924 62.300 -0.132 0.000 1.157 226 V CB -0.440 31.069 31.823 -0.524 0.000 0.772 226 V HN 0.610 nan 8.190 nan 0.000 0.498 227 D N 0.446 120.758 120.400 -0.146 0.000 2.123 227 D HA -0.010 4.675 4.640 0.075 0.000 0.200 227 D C 1.497 177.756 176.300 -0.070 0.000 0.976 227 D CA 1.166 55.106 54.000 -0.099 0.000 0.831 227 D CB -0.163 40.581 40.800 -0.093 0.000 0.974 227 D HN 0.564 nan 8.370 nan 0.000 0.469 228 S N 0.202 115.851 115.700 -0.086 0.000 2.536 228 S HA -0.145 4.370 4.470 0.075 0.000 0.290 228 S C 0.739 175.339 174.600 -0.000 0.000 1.302 228 S CA 0.082 58.254 58.200 -0.045 0.000 1.037 228 S CB 0.524 63.689 63.200 -0.058 0.000 0.804 228 S HN 0.023 nan 8.310 nan 0.000 0.506 229 D N 2.330 122.736 120.400 0.009 0.000 2.218 229 D HA -0.059 4.626 4.640 0.075 0.000 0.204 229 D C 1.789 178.119 176.300 0.050 0.000 0.976 229 D CA 1.022 55.027 54.000 0.008 0.000 0.853 229 D CB -0.154 40.628 40.800 -0.031 0.000 0.939 229 D HN 0.301 nan 8.370 nan 0.000 0.481 230 V N 0.042 120.018 119.914 0.103 0.000 2.283 230 V HA -0.181 3.985 4.120 0.075 0.000 0.243 230 V C 2.408 178.616 176.094 0.190 0.000 1.039 230 V CA 1.013 63.411 62.300 0.164 0.000 1.016 230 V CB -0.283 31.667 31.823 0.212 0.000 0.650 230 V HN 0.101 nan 8.190 nan 0.000 0.449 231 V N 0.069 120.083 119.914 0.167 0.000 2.407 231 V HA -0.254 3.912 4.120 0.075 0.000 0.248 231 V C 2.397 178.552 176.094 0.102 0.000 1.055 231 V CA 2.258 64.651 62.300 0.156 0.000 1.049 231 V CB -0.685 31.223 31.823 0.142 0.000 0.662 231 V HN 0.497 nan 8.190 nan 0.000 0.455 232 K N 0.774 121.214 120.400 0.067 0.000 2.076 232 K HA 0.016 4.381 4.320 0.075 0.000 0.204 232 K C 1.673 178.297 176.600 0.041 0.000 1.051 232 K CA 1.601 57.910 56.287 0.036 0.000 0.949 232 K CB -0.282 32.224 32.500 0.011 0.000 0.726 232 K HN 0.423 nan 8.250 nan 0.000 0.443 233 G N -0.632 108.199 108.800 0.050 0.000 3.443 233 G HA2 0.010 4.015 3.960 0.075 0.000 0.252 233 G HA3 0.010 4.015 3.960 0.075 0.000 0.252 233 G C 0.639 175.584 174.900 0.075 0.000 1.015 233 G CA -0.206 44.922 45.100 0.047 0.000 0.891 233 G HN 0.338 nan 8.290 nan 0.000 0.510 234 N N 0.158 118.929 118.700 0.119 0.000 2.426 234 N HA 0.127 4.912 4.740 0.075 0.000 0.205 234 N C 0.689 176.341 175.510 0.237 0.000 1.040 234 N CA -0.243 52.925 53.050 0.197 0.000 0.990 234 N CB 0.139 38.772 38.487 0.244 0.000 1.215 234 N HN 0.078 nan 8.380 nan 0.000 0.491 235 I N 1.755 122.484 120.570 0.265 0.000 2.880 235 I HA -0.083 4.133 4.170 0.075 0.000 0.296 235 I C 0.947 177.080 176.117 0.026 0.000 1.220 235 I CA 0.598 61.979 61.300 0.135 0.000 1.435 235 I CB 0.490 38.571 38.000 0.134 0.000 1.339 235 I HN 0.371 nan 8.210 nan 0.000 0.583 236 K N 5.396 125.761 120.400 -0.059 0.000 2.567 236 K HA 0.420 4.785 4.320 0.075 0.000 0.218 236 K C -0.433 176.090 176.600 -0.129 0.000 1.440 236 K CA 0.163 56.394 56.287 -0.093 0.000 0.995 236 K CB 1.074 33.508 32.500 -0.109 0.000 1.186 236 K HN 0.501 nan 8.250 nan 0.000 0.593 237 L N 1.842 123.024 121.223 -0.068 0.000 2.436 237 L HA 0.428 4.813 4.340 0.075 0.000 0.268 237 L C -1.217 175.749 176.870 0.160 0.000 0.974 237 L CA -0.987 53.861 54.840 0.012 0.000 0.826 237 L CB 2.139 44.209 42.059 0.018 0.000 1.291 237 L HN -0.180 nan 8.230 nan 0.000 0.406 238 L N 3.342 124.561 121.223 -0.006 0.000 2.295 238 L HA 0.437 4.822 4.340 0.075 0.000 0.285 238 L C -0.228 176.484 176.870 -0.264 0.000 1.035 238 L CA -0.152 54.585 54.840 -0.173 0.000 0.806 238 L CB 1.681 43.656 42.059 -0.140 0.000 1.214 238 L HN 0.459 nan 8.230 nan 0.000 0.426 239 L N 4.340 125.158 121.223 -0.674 0.000 2.455 239 L HA 0.063 4.449 4.340 0.075 0.000 0.272 239 L C 0.138 176.798 176.870 -0.349 0.000 1.174 239 L CA -0.278 54.166 54.840 -0.659 0.000 0.869 239 L CB 0.455 41.915 42.059 -0.998 0.000 1.130 239 L HN 0.911 nan 8.230 nan 0.000 0.474 240 N N 2.025 120.584 118.700 -0.234 0.000 2.294 240 N HA -0.138 4.647 4.740 0.075 0.000 0.263 240 N C 1.072 176.429 175.510 -0.255 0.000 1.281 240 N CA 0.619 53.552 53.050 -0.196 0.000 0.846 240 N CB 0.614 39.025 38.487 -0.127 0.000 1.061 240 N HN 0.616 nan 8.380 nan 0.000 0.478 241 S N 2.818 118.332 115.700 -0.309 0.000 2.408 241 S HA -0.397 4.118 4.470 0.075 0.000 0.241 241 S C 1.662 176.020 174.600 -0.403 0.000 1.080 241 S CA 1.460 59.351 58.200 -0.514 0.000 1.109 241 S CB -0.544 62.305 63.200 -0.585 0.000 0.966 241 S HN 0.735 nan 8.310 nan 0.000 0.449 242 R N 1.288 121.634 120.500 -0.257 0.000 2.062 242 R HA 0.090 4.475 4.340 0.075 0.000 0.231 242 R C 2.871 179.077 176.300 -0.157 0.000 1.136 242 R CA 1.188 57.179 56.100 -0.182 0.000 0.948 242 R CB -0.766 29.463 30.300 -0.119 0.000 0.845 242 R HN 0.534 nan 8.270 nan 0.000 0.430 243 A N 0.662 123.392 122.820 -0.150 0.000 1.883 243 A HA -0.211 4.155 4.320 0.075 0.000 0.217 243 A C 2.139 179.637 177.584 -0.143 0.000 1.186 243 A CA 2.214 54.177 52.037 -0.124 0.000 0.624 243 A CB -0.669 18.253 19.000 -0.130 0.000 0.822 243 A HN 0.520 nan 8.150 nan 0.000 0.444 244 S N -2.057 113.516 115.700 -0.212 0.000 2.428 244 S HA -0.095 4.420 4.470 0.075 0.000 0.230 244 S C 1.799 176.294 174.600 -0.175 0.000 1.014 244 S CA 1.835 59.904 58.200 -0.217 0.000 0.957 244 S CB -0.622 62.405 63.200 -0.287 0.000 0.784 244 S HN 0.571 nan 8.310 nan 0.000 0.499 245 T N 0.394 114.832 114.554 -0.193 0.000 3.040 245 T HA 0.422 4.817 4.350 0.075 0.000 0.252 245 T C 1.897 176.542 174.700 -0.092 0.000 1.064 245 T CA 0.819 62.832 62.100 -0.145 0.000 1.110 245 T CB -0.595 68.162 68.868 -0.186 0.000 0.921 245 T HN 0.485 nan 8.240 nan 0.000 0.480 246 A N 2.061 124.829 122.820 -0.088 0.000 1.869 246 A HA -0.076 4.289 4.320 0.075 0.000 0.218 246 A C 0.951 178.516 177.584 -0.032 0.000 1.203 246 A CA 1.869 53.874 52.037 -0.053 0.000 0.638 246 A CB -1.382 17.591 19.000 -0.045 0.000 0.831 246 A HN 0.825 nan 8.150 nan 0.000 0.450 247 D N -0.194 120.189 120.400 -0.028 0.000 2.455 247 D HA 0.284 4.969 4.640 0.075 0.000 0.241 247 D C -0.207 176.082 176.300 -0.019 0.000 1.138 247 D CA 0.000 53.993 54.000 -0.013 0.000 0.877 247 D CB 0.342 41.142 40.800 -0.001 0.000 1.187 247 D HN 0.256 nan 8.370 nan 0.000 0.451 248 E N 1.771 121.966 120.200 -0.007 0.000 1.842 248 E HA 0.151 4.546 4.350 0.075 0.000 0.278 248 E C -1.000 175.598 176.600 -0.004 0.000 1.171 248 E CA 0.005 56.401 56.400 -0.006 0.000 1.127 248 E CB -0.801 28.900 29.700 0.002 0.000 1.100 248 E HN 0.557 nan 8.360 nan 0.000 0.456 249 N N 0.000 118.689 118.700 -0.018 0.000 1.763 249 N HA 0.000 4.785 4.740 0.075 0.000 0.220 249 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 249 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667