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 1b1z_1_D DATA FIRST_RESID 3 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLcYLCEN AERSAcIYGG DATA SEQUENCE VTNHEGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 175.909 176.300 -0.652 0.000 2.045 3 D CA 0.000 53.722 54.000 -0.463 0.000 0.868 3 D CB 0.000 40.545 40.800 -0.425 0.000 0.688 4 P HA 0.409 nan 4.420 nan 0.000 0.287 4 P C -1.001 175.951 177.300 -0.579 0.000 1.270 4 P CA -0.198 62.290 63.100 -1.019 0.000 0.844 4 P CB 0.198 30.762 31.700 -1.894 0.000 1.068 5 D N 1.983 122.181 120.400 -0.337 0.000 2.352 5 D HA 0.271 4.911 4.640 0.000 0.000 0.245 5 D C -2.244 173.930 176.300 -0.210 0.000 1.224 5 D CA -1.732 52.138 54.000 -0.217 0.000 0.879 5 D CB -0.531 40.195 40.800 -0.123 0.000 1.057 5 D HN 0.241 nan 8.370 nan 0.000 0.491 6 P HA 0.007 nan 4.420 nan 0.000 0.212 6 P C 0.430 177.680 177.300 -0.082 0.000 1.069 6 P CA 1.156 64.172 63.100 -0.139 0.000 1.331 6 P CB -0.043 31.597 31.700 -0.100 0.000 1.513 7 S N 1.210 116.863 115.700 -0.078 0.000 3.556 7 S HA -0.110 4.360 4.470 0.000 0.000 0.136 7 S C 1.402 175.987 174.600 -0.025 0.000 0.816 7 S CA -0.349 57.830 58.200 -0.035 0.000 1.420 7 S CB -0.836 62.345 63.200 -0.031 0.000 1.235 7 S HN 0.360 nan 8.310 nan 0.000 0.338 8 Q N 1.945 121.714 119.800 -0.052 0.000 2.364 8 Q HA 0.362 4.702 4.340 0.000 0.000 0.207 8 Q C 0.725 176.666 176.000 -0.099 0.000 0.970 8 Q CA 0.380 56.160 55.803 -0.038 0.000 0.888 8 Q CB -0.510 28.213 28.738 -0.025 0.000 0.951 8 Q HN 0.561 nan 8.270 nan 0.000 0.469 9 L N 1.823 122.979 121.223 -0.112 0.000 2.482 9 L HA 0.025 4.365 4.340 0.000 0.000 0.273 9 L C 0.053 176.904 176.870 -0.031 0.000 1.228 9 L CA 0.055 54.827 54.840 -0.114 0.000 0.827 9 L CB 0.347 42.381 42.059 -0.043 0.000 1.099 9 L HN 0.320 nan 8.230 nan 0.000 0.494 10 H N 0.971 120.176 119.070 0.226 0.000 2.502 10 H HA 0.295 4.851 4.556 0.000 0.000 0.327 10 H C -0.629 174.813 175.328 0.190 0.000 1.099 10 H CA -0.789 55.388 56.048 0.216 0.000 1.323 10 H CB 0.824 30.750 29.762 0.274 0.000 1.450 10 H HN 0.352 nan 8.280 nan 0.000 0.502 11 R N 1.271 121.897 120.500 0.210 0.000 2.202 11 R HA 0.040 4.380 4.340 0.000 0.000 0.334 11 R C 1.203 177.436 176.300 -0.112 0.000 1.036 11 R CA -0.201 55.923 56.100 0.041 0.000 0.878 11 R CB 0.935 31.256 30.300 0.035 0.000 1.067 11 R HN 0.771 nan 8.270 nan 0.000 0.457 12 S N 1.639 117.057 115.700 -0.470 0.000 2.387 12 S HA -0.244 4.226 4.470 0.000 0.000 0.230 12 S C 1.741 176.170 174.600 -0.286 0.000 1.035 12 S CA 1.752 59.503 58.200 -0.749 0.000 1.014 12 S CB -0.279 62.016 63.200 -1.509 0.000 0.836 12 S HN 0.645 nan 8.310 nan 0.000 0.466 13 S N 2.046 117.632 115.700 -0.191 0.000 2.400 13 S HA -0.034 4.436 4.470 0.000 0.000 0.232 13 S C 1.685 176.261 174.600 -0.040 0.000 1.025 13 S CA 1.249 59.396 58.200 -0.088 0.000 0.993 13 S CB -0.738 62.427 63.200 -0.060 0.000 0.808 13 S HN 0.406 nan 8.310 nan 0.000 0.478 14 L N 1.478 122.685 121.223 -0.027 0.000 2.313 14 L HA 0.232 4.572 4.340 0.000 0.000 0.214 14 L C 0.517 177.409 176.870 0.035 0.000 1.119 14 L CA 0.384 55.232 54.840 0.013 0.000 0.809 14 L CB -0.713 41.365 42.059 0.032 0.000 0.933 14 L HN 0.178 nan 8.230 nan 0.000 0.449 15 V N 2.087 122.019 119.914 0.030 0.000 2.415 15 V HA 0.041 4.161 4.120 0.000 0.000 0.267 15 V C 0.534 176.699 176.094 0.117 0.000 1.042 15 V CA -0.621 61.733 62.300 0.091 0.000 1.000 15 V CB -0.434 31.439 31.823 0.083 0.000 1.015 15 V HN 0.309 nan 8.190 nan 0.000 0.478 16 K N 4.364 124.844 120.400 0.133 0.000 2.174 16 K HA 0.436 4.756 4.320 0.000 0.000 0.275 16 K C 0.166 176.864 176.600 0.163 0.000 1.015 16 K CA -0.763 55.591 56.287 0.113 0.000 0.933 16 K CB 0.461 33.006 32.500 0.076 0.000 1.025 16 K HN 0.463 nan 8.250 nan 0.000 0.463 17 N N 0.953 119.737 118.700 0.141 0.000 2.862 17 N HA -0.143 4.597 4.740 0.000 0.000 0.246 17 N C 0.107 175.786 175.510 0.281 0.000 1.111 17 N CA 0.174 53.321 53.050 0.161 0.000 0.688 17 N CB -0.932 37.603 38.487 0.080 0.000 1.018 17 N HN 0.615 nan 8.380 nan 0.000 0.556 18 L N 0.984 122.352 121.223 0.241 0.000 2.191 18 L HA -0.126 4.214 4.340 0.000 0.000 0.212 18 L C 2.080 179.090 176.870 0.233 0.000 1.103 18 L CA 2.040 57.029 54.840 0.248 0.000 0.769 18 L CB -0.440 41.731 42.059 0.187 0.000 0.908 18 L HN 0.319 nan 8.230 nan 0.000 0.438 19 Q N -0.681 119.240 119.800 0.203 0.000 2.173 19 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 19 Q C 1.845 178.074 176.000 0.381 0.000 0.989 19 Q CA 1.862 57.789 55.803 0.207 0.000 0.872 19 Q CB -0.842 28.058 28.738 0.269 0.000 0.909 19 Q HN 0.430 nan 8.270 nan 0.000 0.420 20 N N 0.032 118.988 118.700 0.426 0.000 2.192 20 N HA -0.122 4.618 4.740 0.000 0.000 0.188 20 N C 1.320 177.058 175.510 0.379 0.000 1.013 20 N CA 1.032 54.347 53.050 0.442 0.000 0.863 20 N CB -0.111 38.564 38.487 0.314 0.000 0.990 20 N HN 0.265 nan 8.380 nan 0.000 0.430 21 I N -0.301 120.423 120.570 0.257 0.000 2.333 21 I HA -0.192 3.978 4.170 0.000 0.000 0.246 21 I C 2.100 178.136 176.117 -0.135 0.000 1.106 21 I CA 0.639 61.904 61.300 -0.058 0.000 1.411 21 I CB -1.150 36.612 38.000 -0.397 0.000 1.082 21 I HN 0.110 nan 8.210 nan 0.000 0.420 22 Y N 1.797 121.943 120.300 -0.256 0.000 2.128 22 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 22 Y C 2.390 178.232 175.900 -0.097 0.000 1.154 22 Y CA 1.680 59.645 58.100 -0.225 0.000 1.149 22 Y CB -0.999 37.328 38.460 -0.222 0.000 0.976 22 Y HN 0.013 nan 8.280 nan 0.000 0.505 23 F N -0.101 119.804 119.950 -0.076 0.000 2.333 23 F HA -0.201 4.326 4.527 0.000 0.000 0.300 23 F C 2.098 177.830 175.800 -0.112 0.000 1.083 23 F CA 0.883 58.784 58.000 -0.166 0.000 1.395 23 F CB -0.239 38.780 39.000 0.032 0.000 1.056 23 F HN 0.116 nan 8.300 nan 0.000 0.529 24 L N -1.914 119.341 121.223 0.053 0.000 2.179 24 L HA -0.174 4.166 4.340 0.000 0.000 0.208 24 L C 1.494 178.207 176.870 -0.261 0.000 1.096 24 L CA 1.242 56.014 54.840 -0.114 0.000 0.779 24 L CB -0.404 41.521 42.059 -0.223 0.000 0.922 24 L HN 0.163 nan 8.230 nan 0.000 0.443 25 Y N -1.939 118.426 120.300 0.108 0.000 2.462 25 Y HA 0.040 4.590 4.550 0.000 0.000 0.253 25 Y C 2.436 178.401 175.900 0.107 0.000 1.095 25 Y CA -0.040 58.193 58.100 0.220 0.000 1.283 25 Y CB 0.322 38.886 38.460 0.173 0.000 1.138 25 Y HN 0.049 nan 8.280 nan 0.000 0.522 26 E N 1.056 121.255 120.200 -0.002 0.000 2.285 26 E HA 0.021 4.371 4.350 0.000 0.000 0.194 26 E C 1.075 177.678 176.600 0.006 0.000 0.997 26 E CA 0.357 56.672 56.400 -0.142 0.000 0.845 26 E CB 0.057 29.308 29.700 -0.749 0.000 0.782 26 E HN 0.412 nan 8.360 nan 0.000 0.491 27 G N 0.355 109.201 108.800 0.077 0.000 2.537 27 G HA2 0.161 4.121 3.960 0.000 0.000 0.297 27 G HA3 0.161 4.121 3.960 0.000 0.000 0.297 27 G C -0.700 174.306 174.900 0.177 0.000 1.310 27 G CA -0.552 44.618 45.100 0.115 0.000 1.027 27 G HN 0.003 nan 8.290 nan 0.000 0.505 28 D N 0.788 121.247 120.400 0.098 0.000 2.341 28 D HA 0.382 5.022 4.640 0.000 0.000 0.245 28 D C -1.500 174.716 176.300 -0.140 0.000 1.106 28 D CA -0.454 53.568 54.000 0.038 0.000 0.905 28 D CB 1.372 42.176 40.800 0.006 0.000 1.202 28 D HN 0.092 nan 8.370 nan 0.000 0.426 29 P HA 0.190 nan 4.420 nan 0.000 0.284 29 P C -0.857 176.167 177.300 -0.460 0.000 1.292 29 P CA -0.707 62.011 63.100 -0.636 0.000 0.800 29 P CB 0.728 31.730 31.700 -1.162 0.000 1.188 30 V N 0.422 120.063 119.914 -0.454 0.000 2.383 30 V HA 0.553 4.673 4.120 0.000 0.000 0.275 30 V C -0.593 175.188 176.094 -0.522 0.000 1.036 30 V CA 0.131 62.230 62.300 -0.334 0.000 0.889 30 V CB 0.208 31.889 31.823 -0.237 0.000 0.985 30 V HN 0.860 nan 8.190 nan 0.000 0.459 31 T N 2.681 116.861 114.554 -0.624 0.000 2.937 31 T HA 0.700 5.050 4.350 0.000 0.000 0.297 31 T C -0.951 173.347 174.700 -0.670 0.000 0.991 31 T CA -0.551 61.211 62.100 -0.564 0.000 0.990 31 T CB 1.062 69.640 68.868 -0.482 0.000 0.991 31 T HN 0.861 nan 8.240 nan 0.000 0.440 32 H N 0.498 119.514 119.070 -0.090 0.000 2.851 32 H HA 0.642 5.198 4.556 0.000 0.000 0.372 32 H C -0.671 174.633 175.328 -0.040 0.000 1.158 32 H CA -0.907 55.102 56.048 -0.065 0.000 1.159 32 H CB 1.956 31.660 29.762 -0.096 0.000 1.757 32 H HN 0.631 nan 8.280 nan 0.000 0.546 33 E N 1.066 121.323 120.200 0.095 0.000 2.256 33 E HA 0.188 4.539 4.350 0.000 0.000 0.267 33 E C -0.473 176.062 176.600 -0.108 0.000 0.892 33 E CA -0.988 55.445 56.400 0.054 0.000 0.775 33 E CB 2.335 32.102 29.700 0.111 0.000 1.207 33 E HN 0.668 nan 8.360 nan 0.000 0.420 34 N N 0.329 118.817 118.700 -0.353 0.000 2.714 34 N HA -0.190 4.550 4.740 0.000 0.000 0.252 34 N C -0.963 174.450 175.510 -0.162 0.000 1.014 34 N CA 0.802 53.546 53.050 -0.509 0.000 0.735 34 N CB -1.054 37.054 38.487 -0.632 0.000 0.924 34 N HN 0.359 nan 8.380 nan 0.000 0.540 35 V N -2.649 117.227 119.914 -0.063 0.000 2.732 35 V HA 0.703 4.823 4.120 0.000 0.000 0.310 35 V C 0.524 176.719 176.094 0.167 0.000 1.053 35 V CA -0.870 61.449 62.300 0.033 0.000 0.957 35 V CB 2.088 33.908 31.823 -0.005 0.000 1.018 35 V HN 0.207 nan 8.190 nan 0.000 0.452 36 K N 1.861 122.391 120.400 0.217 0.000 2.270 36 K HA 0.569 4.889 4.320 0.000 0.000 0.255 36 K C 0.128 176.769 176.600 0.068 0.000 0.936 36 K CA -0.128 56.280 56.287 0.201 0.000 0.809 36 K CB 1.821 34.366 32.500 0.075 0.000 1.131 36 K HN 1.175 nan 8.250 nan 0.000 0.427 37 S N 2.029 117.611 115.700 -0.197 0.000 2.563 37 S HA 0.008 4.479 4.470 0.000 0.000 0.284 37 S C 0.530 174.903 174.600 -0.378 0.000 1.331 37 S CA -0.303 57.400 58.200 -0.829 0.000 1.047 37 S CB 1.056 63.903 63.200 -0.588 0.000 0.859 37 S HN 0.463 nan 8.310 nan 0.000 0.514 38 V N 2.039 121.730 119.914 -0.372 0.000 3.548 38 V HA 0.336 4.456 4.120 0.000 0.000 0.279 38 V C -0.055 175.944 176.094 -0.158 0.000 1.446 38 V CA 0.719 62.904 62.300 -0.192 0.000 1.023 38 V CB 0.374 32.116 31.823 -0.134 0.000 0.820 38 V HN 1.030 nan 8.190 nan 0.000 0.438 39 D N -1.008 119.276 120.400 -0.194 0.000 2.768 39 D HA 0.441 5.081 4.640 0.000 0.000 0.327 39 D C -1.352 174.858 176.300 -0.150 0.000 1.302 39 D CA -0.288 53.628 54.000 -0.141 0.000 0.897 39 D CB 2.096 42.829 40.800 -0.112 0.000 1.420 39 D HN 0.089 nan 8.370 nan 0.000 0.494 40 Q N 0.528 120.259 119.800 -0.115 0.000 2.352 40 Q HA 0.339 4.679 4.340 0.000 0.000 0.270 40 Q C -0.880 175.059 176.000 -0.101 0.000 1.006 40 Q CA -0.482 55.253 55.803 -0.113 0.000 0.880 40 Q CB 2.073 30.753 28.738 -0.097 0.000 1.392 40 Q HN 0.325 nan 8.270 nan 0.000 0.401 41 L N 3.493 124.647 121.223 -0.116 0.000 2.185 41 L HA 0.435 4.775 4.340 0.000 0.000 0.198 41 L C -0.457 176.348 176.870 -0.109 0.000 1.079 41 L CA 1.366 56.145 54.840 -0.102 0.000 0.780 41 L CB 0.372 42.370 42.059 -0.103 0.000 0.955 41 L HN 0.607 nan 8.230 nan 0.000 0.462 42 L N -1.473 119.647 121.223 -0.172 0.000 2.286 42 L HA 0.343 4.684 4.340 0.000 0.000 0.265 42 L C 1.567 178.313 176.870 -0.206 0.000 1.012 42 L CA -0.516 54.214 54.840 -0.184 0.000 0.818 42 L CB 1.581 43.487 42.059 -0.254 0.000 1.337 42 L HN -0.142 nan 8.230 nan 0.000 0.438 43 S N -0.806 114.834 115.700 -0.100 0.000 2.419 43 S HA -0.159 4.312 4.470 0.000 0.000 0.235 43 S C 1.240 175.833 174.600 -0.012 0.000 1.019 43 S CA 1.236 59.417 58.200 -0.031 0.000 0.982 43 S CB -0.441 62.782 63.200 0.039 0.000 0.789 43 S HN 0.733 nan 8.310 nan 0.000 0.490 44 H N 0.770 119.854 119.070 0.023 0.000 2.505 44 H HA 0.355 4.912 4.556 0.000 0.000 0.289 44 H C -0.621 174.735 175.328 0.048 0.000 1.052 44 H CA -0.143 55.930 56.048 0.041 0.000 1.156 44 H CB -0.331 29.459 29.762 0.047 0.000 1.507 44 H HN 0.451 nan 8.280 nan 0.000 0.548 45 D N 0.482 120.745 120.400 -0.228 0.000 2.450 45 D HA 0.562 5.202 4.640 0.000 0.000 0.238 45 D C -0.652 175.602 176.300 -0.078 0.000 1.020 45 D CA -0.908 53.014 54.000 -0.131 0.000 1.010 45 D CB 1.977 42.644 40.800 -0.221 0.000 1.342 45 D HN 0.131 nan 8.370 nan 0.000 0.530 46 L N -0.073 121.119 121.223 -0.051 0.000 2.455 46 L HA 0.502 4.842 4.340 0.000 0.000 0.264 46 L C -0.997 175.780 176.870 -0.155 0.000 0.968 46 L CA -0.951 53.823 54.840 -0.110 0.000 0.827 46 L CB 2.116 44.147 42.059 -0.046 0.000 1.317 46 L HN 0.422 nan 8.230 nan 0.000 0.407 47 I N 2.216 122.617 120.570 -0.281 0.000 2.404 47 I HA 0.385 4.555 4.170 0.000 0.000 0.293 47 I C -1.194 174.690 176.117 -0.389 0.000 0.992 47 I CA -0.476 60.691 61.300 -0.221 0.000 1.149 47 I CB 1.506 39.414 38.000 -0.153 0.000 1.315 47 I HN 0.356 nan 8.210 nan 0.000 0.446 48 Y N 3.677 123.918 120.300 -0.098 0.000 2.429 48 Y HA 0.325 4.875 4.550 0.000 0.000 0.342 48 Y C 0.265 176.105 175.900 -0.099 0.000 1.004 48 Y CA -0.749 57.291 58.100 -0.100 0.000 1.075 48 Y CB 1.341 39.724 38.460 -0.127 0.000 1.214 48 Y HN 0.438 nan 8.280 nan 0.000 0.455 49 N N 2.511 121.236 118.700 0.042 0.000 2.868 49 N HA 0.363 5.103 4.740 0.000 0.000 0.252 49 N C -1.476 174.019 175.510 -0.024 0.000 1.130 49 N CA -0.293 52.759 53.050 0.004 0.000 1.026 49 N CB 0.405 38.883 38.487 -0.014 0.000 1.335 49 N HN 0.336 nan 8.380 nan 0.000 0.516 50 V N -1.295 118.591 119.914 -0.047 0.000 2.823 50 V HA 0.589 4.709 4.120 0.000 0.000 0.312 50 V C 0.108 176.197 176.094 -0.009 0.000 1.072 50 V CA -0.825 61.356 62.300 -0.197 0.000 0.937 50 V CB 1.924 33.285 31.823 -0.770 0.000 1.013 50 V HN 0.108 nan 8.190 nan 0.000 0.430 51 S N 1.230 116.897 115.700 -0.055 0.000 2.549 51 S HA 0.941 5.412 4.470 0.000 0.000 0.297 51 S C 0.199 174.595 174.600 -0.339 0.000 1.115 51 S CA 0.147 58.248 58.200 -0.165 0.000 1.059 51 S CB 1.592 64.722 63.200 -0.117 0.000 1.046 51 S HN 1.504 nan 8.310 nan 0.000 0.506 52 G N 1.476 109.729 108.800 -0.912 0.000 2.708 52 G HA2 0.591 4.551 3.960 0.000 0.000 0.289 52 G HA3 0.591 4.551 3.960 0.000 0.000 0.289 52 G C -2.958 171.609 174.900 -0.554 0.000 1.416 52 G CA -1.208 43.361 45.100 -0.885 0.000 0.829 52 G HN 0.436 nan 8.290 nan 0.000 0.480 53 P HA 0.206 nan 4.420 nan 0.000 0.246 53 P C -0.254 176.965 177.300 -0.134 0.000 1.686 53 P CA 0.102 63.103 63.100 -0.165 0.000 0.867 53 P CB 0.140 31.785 31.700 -0.092 0.000 1.733 54 N N -1.333 117.268 118.700 -0.165 0.000 1.912 54 N HA 0.007 4.747 4.740 0.000 0.000 0.255 54 N C -0.710 174.849 175.510 0.082 0.000 1.405 54 N CA 0.027 53.036 53.050 -0.067 0.000 0.728 54 N CB 0.410 38.857 38.487 -0.067 0.000 1.236 54 N HN 0.249 nan 8.380 nan 0.000 0.600 55 Y N -1.410 118.929 120.300 0.064 0.000 2.562 55 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 55 Y C -0.315 175.601 175.900 0.027 0.000 1.045 55 Y CA -0.859 57.287 58.100 0.076 0.000 1.028 55 Y CB 1.010 39.553 38.460 0.139 0.000 1.297 55 Y HN -0.333 nan 8.280 nan 0.000 0.463 56 D N 0.774 121.285 120.400 0.185 0.000 2.479 56 D HA 0.199 4.839 4.640 0.000 0.000 0.216 56 D C -0.535 175.846 176.300 0.135 0.000 1.110 56 D CA 0.449 54.501 54.000 0.086 0.000 0.841 56 D CB 0.762 41.580 40.800 0.029 0.000 1.040 56 D HN 0.552 nan 8.370 nan 0.000 0.505 57 K N 0.417 120.934 120.400 0.194 0.000 2.502 57 K HA 0.529 4.849 4.320 0.000 0.000 0.257 57 K C -1.619 174.994 176.600 0.021 0.000 0.938 57 K CA -0.834 55.507 56.287 0.090 0.000 0.819 57 K CB 2.990 35.503 32.500 0.022 0.000 1.333 57 K HN -0.178 nan 8.250 nan 0.000 0.434 58 L N 2.270 123.463 121.223 -0.050 0.000 2.409 58 L HA 0.464 4.805 4.340 0.000 0.000 0.272 58 L C -1.371 175.441 176.870 -0.097 0.000 0.980 58 L CA -0.288 54.440 54.840 -0.188 0.000 0.826 58 L CB 1.540 43.452 42.059 -0.246 0.000 1.268 58 L HN 0.543 nan 8.230 nan 0.000 0.407 59 K N 2.633 122.926 120.400 -0.179 0.000 2.244 59 K HA 0.650 4.970 4.320 0.000 0.000 0.260 59 K C -1.142 175.362 176.600 -0.161 0.000 0.951 59 K CA -0.396 55.809 56.287 -0.137 0.000 0.826 59 K CB 1.708 34.105 32.500 -0.171 0.000 1.108 59 K HN 0.623 nan 8.250 nan 0.000 0.433 60 T N 2.711 117.227 114.554 -0.065 0.000 2.812 60 T HA 0.233 4.583 4.350 0.000 0.000 0.282 60 T C -1.203 173.484 174.700 -0.023 0.000 0.990 60 T CA -0.611 61.450 62.100 -0.065 0.000 0.960 60 T CB 0.977 69.848 68.868 0.005 0.000 0.948 60 T HN 0.665 nan 8.240 nan 0.000 0.438 61 E N 4.356 124.539 120.200 -0.029 0.000 2.200 61 E HA 0.438 4.788 4.350 0.000 0.000 0.283 61 E C -0.390 176.352 176.600 0.237 0.000 1.015 61 E CA -0.392 56.088 56.400 0.132 0.000 0.819 61 E CB 1.078 30.881 29.700 0.171 0.000 1.081 61 E HN 0.567 nan 8.360 nan 0.000 0.397 62 L N 2.716 124.095 121.223 0.260 0.000 2.347 62 L HA 0.336 4.677 4.340 0.000 0.000 0.268 62 L C 1.641 178.629 176.870 0.197 0.000 1.019 62 L CA -0.612 54.361 54.840 0.223 0.000 0.806 62 L CB 0.542 42.736 42.059 0.224 0.000 1.339 62 L HN 0.484 nan 8.230 nan 0.000 0.463 63 K N 0.498 120.978 120.400 0.134 0.000 1.971 63 K HA -0.142 4.178 4.320 0.000 0.000 0.221 63 K C 0.248 176.866 176.600 0.029 0.000 1.050 63 K CA 1.874 58.196 56.287 0.059 0.000 0.967 63 K CB 0.028 32.555 32.500 0.044 0.000 0.733 63 K HN 0.797 nan 8.250 nan 0.000 0.445 64 N N -2.010 116.730 118.700 0.067 0.000 2.831 64 N HA -0.019 4.721 4.740 0.000 0.000 0.276 64 N C 0.152 175.738 175.510 0.127 0.000 1.416 64 N CA -0.703 52.385 53.050 0.064 0.000 0.799 64 N CB 0.869 39.368 38.487 0.020 0.000 1.554 64 N HN 0.176 nan 8.380 nan 0.000 0.541 65 Q N 0.152 120.024 119.800 0.120 0.000 2.297 65 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 65 Q C 0.332 176.369 176.000 0.061 0.000 0.981 65 Q CA 1.935 57.799 55.803 0.102 0.000 0.876 65 Q CB -0.043 28.741 28.738 0.076 0.000 0.921 65 Q HN 0.585 nan 8.270 nan 0.000 0.446 66 E N 0.827 121.053 120.200 0.042 0.000 2.047 66 E HA -0.129 4.222 4.350 0.000 0.000 0.191 66 E C 1.882 178.484 176.600 0.003 0.000 0.987 66 E CA 1.572 57.979 56.400 0.012 0.000 0.799 66 E CB -0.285 29.415 29.700 0.001 0.000 0.752 66 E HN 0.383 nan 8.360 nan 0.000 0.449 67 M N 0.139 119.763 119.600 0.039 0.000 2.117 67 M HA -0.173 4.307 4.480 0.000 0.000 0.262 67 M C 2.101 178.474 176.300 0.121 0.000 1.065 67 M CA 1.843 57.180 55.300 0.061 0.000 1.114 67 M CB -0.067 32.627 32.600 0.156 0.000 1.361 67 M HN 0.206 nan 8.290 nan 0.000 0.408 68 A N -0.187 122.725 122.820 0.153 0.000 1.902 68 A HA -0.194 4.127 4.320 0.000 0.000 0.217 68 A C 2.110 179.752 177.584 0.097 0.000 1.181 68 A CA 2.312 54.448 52.037 0.165 0.000 0.623 68 A CB -1.528 17.540 19.000 0.113 0.000 0.818 68 A HN 0.681 nan 8.150 nan 0.000 0.443 69 T N -2.126 112.450 114.554 0.037 0.000 3.007 69 T HA -0.049 4.301 4.350 0.000 0.000 0.270 69 T C 1.610 176.288 174.700 -0.037 0.000 1.107 69 T CA 1.328 63.429 62.100 0.002 0.000 1.118 69 T CB -0.282 68.582 68.868 -0.008 0.000 0.889 69 T HN 0.200 nan 8.240 nan 0.000 0.506 70 L N -0.442 120.719 121.223 -0.102 0.000 2.131 70 L HA 0.368 4.708 4.340 0.000 0.000 0.206 70 L C 1.713 178.406 176.870 -0.295 0.000 1.087 70 L CA 1.403 56.083 54.840 -0.265 0.000 0.767 70 L CB -0.403 41.372 42.059 -0.472 0.000 0.917 70 L HN 0.279 nan 8.230 nan 0.000 0.441 71 F N -1.237 118.740 119.950 0.044 0.000 2.746 71 F HA 0.111 4.638 4.527 0.000 0.000 0.297 71 F C 2.217 178.049 175.800 0.054 0.000 1.113 71 F CA -0.023 58.017 58.000 0.066 0.000 1.367 71 F CB -0.155 38.904 39.000 0.099 0.000 1.111 71 F HN -0.069 nan 8.300 nan 0.000 0.590 72 K N 0.517 121.016 120.400 0.165 0.000 2.071 72 K HA -0.247 4.074 4.320 0.000 0.000 0.217 72 K C 0.200 176.823 176.600 0.039 0.000 1.054 72 K CA 2.045 58.371 56.287 0.064 0.000 0.937 72 K CB -0.164 32.347 32.500 0.019 0.000 0.719 72 K HN 0.154 nan 8.250 nan 0.000 0.454 73 D N 0.454 120.885 120.400 0.052 0.000 2.892 73 D HA 0.151 4.791 4.640 0.000 0.000 0.291 73 D C -0.687 175.658 176.300 0.074 0.000 1.341 73 D CA 0.102 54.127 54.000 0.042 0.000 0.844 73 D CB 0.645 41.456 40.800 0.018 0.000 1.093 73 D HN 0.122 nan 8.370 nan 0.000 0.480 74 K N 0.373 120.851 120.400 0.131 0.000 2.340 74 K HA 0.369 4.689 4.320 0.000 0.000 0.244 74 K C -0.159 176.551 176.600 0.183 0.000 0.973 74 K CA -0.803 55.579 56.287 0.159 0.000 0.828 74 K CB 2.207 34.833 32.500 0.210 0.000 1.226 74 K HN -0.141 nan 8.250 nan 0.000 0.437 75 N N 2.046 120.844 118.700 0.163 0.000 2.408 75 N HA 0.160 4.900 4.740 0.000 0.000 0.257 75 N C -0.317 175.305 175.510 0.188 0.000 1.064 75 N CA -0.046 53.089 53.050 0.141 0.000 0.952 75 N CB 1.260 39.807 38.487 0.100 0.000 1.093 75 N HN 0.325 nan 8.380 nan 0.000 0.490 76 V N -0.423 119.577 119.914 0.143 0.000 3.181 76 V HA 0.614 4.734 4.120 0.000 0.000 0.314 76 V C -0.646 175.483 176.094 0.057 0.000 1.173 76 V CA -0.961 61.404 62.300 0.109 0.000 1.052 76 V CB 2.351 34.172 31.823 -0.002 0.000 1.123 76 V HN 0.269 nan 8.190 nan 0.000 0.454 77 D N 0.931 121.358 120.400 0.045 0.000 2.375 77 D HA 0.660 5.300 4.640 0.000 0.000 0.247 77 D C -0.709 175.560 176.300 -0.051 0.000 1.061 77 D CA 0.042 54.080 54.000 0.064 0.000 0.834 77 D CB 2.072 42.967 40.800 0.159 0.000 1.247 77 D HN 0.618 nan 8.370 nan 0.000 0.489 78 I N 1.965 122.492 120.570 -0.072 0.000 2.377 78 I HA 0.368 4.538 4.170 0.000 0.000 0.293 78 I C -1.008 175.092 176.117 -0.027 0.000 0.987 78 I CA -0.954 60.270 61.300 -0.126 0.000 1.185 78 I CB 1.512 39.373 38.000 -0.232 0.000 1.341 78 I HN 0.284 nan 8.210 nan 0.000 0.455 79 Y N 4.924 125.130 120.300 -0.156 0.000 2.294 79 Y HA 0.605 5.155 4.550 0.000 0.000 0.329 79 Y C -0.326 175.458 175.900 -0.193 0.000 1.135 79 Y CA -0.421 57.585 58.100 -0.155 0.000 1.213 79 Y CB 1.449 39.847 38.460 -0.102 0.000 1.141 79 Y HN 0.662 nan 8.280 nan 0.000 0.446 80 G N 2.094 110.772 108.800 -0.204 0.000 2.687 80 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 80 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 80 G C -2.130 172.587 174.900 -0.305 0.000 1.420 80 G CA -0.832 44.152 45.100 -0.192 0.000 0.796 80 G HN 0.299 nan 8.290 nan 0.000 0.485 81 V N 1.550 121.329 119.914 -0.224 0.000 2.333 81 V HA 0.376 4.496 4.120 0.000 0.000 0.274 81 V C -0.288 175.741 176.094 -0.108 0.000 1.028 81 V CA -0.631 61.549 62.300 -0.201 0.000 0.851 81 V CB 0.425 32.163 31.823 -0.141 0.000 1.000 81 V HN 0.827 nan 8.190 nan 0.000 0.456 82 E N 4.993 125.070 120.200 -0.204 0.000 2.314 82 E HA 0.657 5.007 4.350 0.000 0.000 0.262 82 E C -0.632 175.822 176.600 -0.244 0.000 1.093 82 E CA -0.584 55.627 56.400 -0.315 0.000 0.908 82 E CB 0.746 30.108 29.700 -0.564 0.000 1.091 82 E HN 0.666 nan 8.360 nan 0.000 0.425 83 Y N -2.230 117.802 120.300 -0.447 0.000 2.634 83 Y HA 0.585 5.135 4.550 0.000 0.000 0.340 83 Y C -0.578 174.986 175.900 -0.559 0.000 1.058 83 Y CA -1.135 56.776 58.100 -0.316 0.000 1.081 83 Y CB 0.828 39.259 38.460 -0.048 0.000 1.295 83 Y HN 0.488 nan 8.280 nan 0.000 0.487 84 Y N -1.762 118.629 120.300 0.153 0.000 2.723 84 Y HA 0.184 4.734 4.550 0.000 0.000 0.272 84 Y C 0.814 176.820 175.900 0.177 0.000 1.142 84 Y CA -0.040 58.087 58.100 0.044 0.000 1.217 84 Y CB -0.067 38.419 38.460 0.043 0.000 1.391 84 Y HN 0.718 nan 8.280 nan 0.000 0.479 85 H N 3.366 122.629 119.070 0.322 0.000 2.929 85 H HA 0.120 4.676 4.556 0.000 0.000 0.317 85 H C 0.417 175.895 175.328 0.249 0.000 1.031 85 H CA 0.782 56.958 56.048 0.214 0.000 1.466 85 H CB 0.246 30.092 29.762 0.140 0.000 1.482 85 H HN 0.468 nan 8.280 nan 0.000 0.561 86 L N 3.372 124.462 121.223 -0.221 0.000 4.192 86 L HA -0.242 4.098 4.340 0.000 0.000 0.403 86 L C 0.003 176.923 176.870 0.084 0.000 1.163 86 L CA 0.153 54.892 54.840 -0.168 0.000 0.937 86 L CB -2.178 39.730 42.059 -0.251 0.000 2.134 86 L HN 0.590 nan 8.230 nan 0.000 0.754 87 c N 1.061 119.703 118.600 0.070 0.000 2.242 87 c HA 0.742 5.312 4.570 0.000 0.000 0.317 87 c C 0.737 174.803 174.090 -0.041 0.000 1.087 87 c CA 0.286 56.592 56.329 -0.038 0.000 1.535 87 c CB -0.247 42.096 42.510 -0.278 0.000 1.893 87 c HN 0.296 nan 8.230 nan 0.000 0.426 88 Y N 5.126 125.409 120.300 -0.028 0.000 2.393 88 Y HA 0.727 5.277 4.550 0.000 0.000 0.341 88 Y C 0.239 176.117 175.900 -0.037 0.000 0.988 88 Y CA -0.985 57.101 58.100 -0.024 0.000 1.078 88 Y CB 0.748 39.203 38.460 -0.009 0.000 1.203 88 Y HN 0.712 nan 8.280 nan 0.000 0.453 89 L N 1.760 122.961 121.223 -0.036 0.000 2.547 89 L HA 0.282 4.622 4.340 0.000 0.000 0.218 89 L C 0.436 177.288 176.870 -0.030 0.000 1.048 89 L CA 0.822 55.636 54.840 -0.043 0.000 0.859 89 L CB 0.218 42.248 42.059 -0.049 0.000 1.128 89 L HN 1.030 nan 8.230 nan 0.000 0.483 90 C N -3.268 116.020 119.300 -0.020 0.000 2.969 90 C HA 0.356 4.816 4.460 0.000 0.000 0.338 90 C C 1.151 176.136 174.990 -0.008 0.000 1.217 90 C CA -0.371 58.639 59.018 -0.014 0.000 1.146 90 C CB 1.022 28.752 27.740 -0.017 0.000 1.366 90 C HN 0.381 nan 8.230 nan 0.000 0.488 91 E N -0.199 119.998 120.200 -0.004 0.000 2.267 91 E HA 0.072 4.422 4.350 0.000 0.000 0.197 91 E C 0.931 177.530 176.600 -0.001 0.000 0.998 91 E CA 2.009 58.409 56.400 -0.000 0.000 0.830 91 E CB -0.871 28.830 29.700 0.000 0.000 0.751 91 E HN 1.891 nan 8.360 nan 0.000 0.491 92 N N -0.267 118.430 118.700 -0.005 0.000 3.271 92 N HA 0.623 5.363 4.740 0.000 0.000 0.303 92 N C 0.180 175.686 175.510 -0.007 0.000 1.415 92 N CA 0.360 53.406 53.050 -0.006 0.000 1.159 92 N CB 0.385 38.867 38.487 -0.008 0.000 1.432 92 N HN 1.089 nan 8.380 nan 0.000 0.521 93 A N 0.504 123.322 122.820 -0.004 0.000 2.942 93 A HA 0.279 4.599 4.320 0.000 0.000 0.229 93 A C 0.012 177.599 177.584 0.006 0.000 1.326 93 A CA -0.505 51.530 52.037 -0.003 0.000 1.355 93 A CB -0.728 18.265 19.000 -0.012 0.000 1.231 93 A HN 0.592 nan 8.150 nan 0.000 0.851 94 E N 0.625 120.831 120.200 0.010 0.000 2.421 94 E HA 0.517 4.867 4.350 0.000 0.000 0.253 94 E C -0.235 176.384 176.600 0.033 0.000 1.277 94 E CA -0.772 55.640 56.400 0.020 0.000 0.968 94 E CB 0.325 30.032 29.700 0.011 0.000 1.040 94 E HN 0.344 nan 8.360 nan 0.000 0.512 95 R N -0.643 119.885 120.500 0.046 0.000 3.267 95 R HA -0.113 4.227 4.340 0.000 0.000 0.254 95 R C -1.070 175.311 176.300 0.134 0.000 0.993 95 R CA 0.266 56.410 56.100 0.075 0.000 0.670 95 R CB -1.812 28.511 30.300 0.038 0.000 1.125 95 R HN 0.430 nan 8.270 nan 0.000 0.434 96 S N -0.464 115.323 115.700 0.144 0.000 2.536 96 S HA 0.831 5.301 4.470 0.000 0.000 0.298 96 S C -0.424 174.217 174.600 0.069 0.000 1.083 96 S CA -0.280 57.975 58.200 0.092 0.000 0.995 96 S CB 2.184 65.385 63.200 0.002 0.000 1.058 96 S HN 0.480 nan 8.310 nan 0.000 0.488 97 A N 1.231 123.947 122.820 -0.173 0.000 2.374 97 A HA 0.773 5.093 4.320 0.000 0.000 0.317 97 A C -0.825 176.370 177.584 -0.650 0.000 1.094 97 A CA -0.508 51.192 52.037 -0.563 0.000 0.765 97 A CB 0.796 19.288 19.000 -0.847 0.000 1.268 97 A HN 0.827 nan 8.150 nan 0.000 0.438 98 c N 1.753 119.810 118.600 -0.906 0.000 2.507 98 c HA 0.828 5.398 4.570 0.000 0.000 0.319 98 c C -0.011 173.605 174.090 -0.790 0.000 1.208 98 c CA -0.373 55.414 56.329 -0.903 0.000 1.619 98 c CB 0.253 42.014 42.510 -1.250 0.000 2.230 98 c HN 0.823 nan 8.230 nan 0.000 0.492 99 I N -0.550 119.730 120.570 -0.484 0.000 3.174 99 I HA 0.683 4.853 4.170 0.000 0.000 0.313 99 I C -1.874 174.100 176.117 -0.238 0.000 1.155 99 I CA -0.961 60.193 61.300 -0.244 0.000 0.977 99 I CB 1.901 39.782 38.000 -0.199 0.000 1.248 99 I HN 0.550 nan 8.210 nan 0.000 0.453 100 Y N 1.822 122.183 120.300 0.100 0.000 2.328 100 Y HA 0.617 5.168 4.550 0.000 0.000 0.336 100 Y C 1.060 177.007 175.900 0.077 0.000 0.960 100 Y CA 0.593 58.763 58.100 0.116 0.000 1.134 100 Y CB 1.662 40.216 38.460 0.157 0.000 1.166 100 Y HN 1.101 nan 8.280 nan 0.000 0.464 101 G N 2.270 111.182 108.800 0.187 0.000 2.622 101 G HA2 -0.131 3.829 3.960 0.000 0.000 0.307 101 G HA3 -0.131 3.829 3.960 0.000 0.000 0.307 101 G C 1.096 175.992 174.900 -0.007 0.000 1.226 101 G CA 0.390 45.542 45.100 0.087 0.000 0.997 101 G HN 1.886 nan 8.290 nan 0.000 0.551 102 G N -2.574 106.211 108.800 -0.026 0.000 2.155 102 G HA2 0.068 4.028 3.960 0.000 0.000 0.257 102 G HA3 0.068 4.028 3.960 0.000 0.000 0.257 102 G C 0.398 175.228 174.900 -0.117 0.000 0.983 102 G CA 1.189 46.252 45.100 -0.062 0.000 0.676 102 G HN 1.827 nan 8.290 nan 0.000 0.528 103 V N 1.451 121.243 119.914 -0.203 0.000 2.427 103 V HA 0.805 4.925 4.120 0.000 0.000 0.286 103 V C 0.594 176.445 176.094 -0.404 0.000 1.034 103 V CA 0.313 62.388 62.300 -0.375 0.000 0.893 103 V CB 1.639 33.081 31.823 -0.635 0.000 0.982 103 V HN 0.764 nan 8.190 nan 0.000 0.452 104 T N 0.845 115.234 114.554 -0.275 0.000 2.896 104 T HA 0.436 4.786 4.350 0.000 0.000 0.297 104 T C -0.471 174.223 174.700 -0.009 0.000 1.108 104 T CA -0.898 61.133 62.100 -0.115 0.000 1.004 104 T CB 1.658 70.491 68.868 -0.057 0.000 1.159 104 T HN 0.407 nan 8.240 nan 0.000 0.499 105 N N 0.700 119.479 118.700 0.131 0.000 2.492 105 N HA 0.030 4.770 4.740 0.000 0.000 0.260 105 N C 0.710 176.287 175.510 0.113 0.000 1.215 105 N CA 0.059 53.219 53.050 0.184 0.000 0.923 105 N CB 0.695 39.290 38.487 0.181 0.000 1.092 105 N HN 0.806 nan 8.380 nan 0.000 0.448 106 H N 2.167 121.287 119.070 0.082 0.000 2.361 106 H HA -0.000 4.556 4.556 0.000 0.000 0.308 106 H C -0.183 175.221 175.328 0.127 0.000 1.053 106 H CA 0.843 56.958 56.048 0.110 0.000 1.377 106 H CB 0.262 30.114 29.762 0.150 0.000 1.434 106 H HN 0.728 nan 8.280 nan 0.000 0.548 107 E N 1.001 121.303 120.200 0.170 0.000 2.491 107 E HA 0.273 4.623 4.350 0.000 0.000 0.250 107 E C 0.721 177.332 176.600 0.018 0.000 1.061 107 E CA 0.431 56.891 56.400 0.101 0.000 0.942 107 E CB -1.546 28.235 29.700 0.136 0.000 0.957 107 E HN 0.725 nan 8.360 nan 0.000 0.480 108 G N 2.368 111.159 108.800 -0.015 0.000 2.540 108 G HA2 -0.231 3.730 3.960 0.000 0.000 0.260 108 G HA3 -0.231 3.730 3.960 0.000 0.000 0.260 108 G C 0.235 175.095 174.900 -0.066 0.000 0.993 108 G CA 0.357 45.446 45.100 -0.018 0.000 1.327 108 G HN 1.198 nan 8.290 nan 0.000 0.485 109 N N 0.041 118.659 118.700 -0.136 0.000 2.092 109 N HA -0.043 4.697 4.740 0.000 0.000 0.218 109 N C -0.335 174.945 175.510 -0.384 0.000 1.428 109 N CA -0.212 52.699 53.050 -0.232 0.000 0.961 109 N CB 0.435 38.763 38.487 -0.264 0.000 1.148 109 N HN 0.623 nan 8.380 nan 0.000 0.586 110 H N 0.349 119.371 119.070 -0.081 0.000 2.569 110 H HA 0.540 5.096 4.556 0.000 0.000 0.357 110 H C -0.436 174.872 175.328 -0.033 0.000 1.153 110 H CA -0.217 55.795 56.048 -0.060 0.000 1.193 110 H CB 1.831 31.544 29.762 -0.083 0.000 1.602 110 H HN -0.003 nan 8.280 nan 0.000 0.523 111 L N 1.636 122.923 121.223 0.107 0.000 2.313 111 L HA 0.362 4.702 4.340 0.000 0.000 0.283 111 L C 1.473 178.379 176.870 0.059 0.000 1.013 111 L CA -0.618 54.257 54.840 0.058 0.000 0.816 111 L CB 1.430 43.508 42.059 0.032 0.000 1.236 111 L HN 0.898 nan 8.230 nan 0.000 0.419 112 E N 4.677 124.902 120.200 0.042 0.000 2.273 112 E HA -0.082 4.268 4.350 0.000 0.000 0.198 112 E C 0.642 177.259 176.600 0.029 0.000 1.002 112 E CA 1.317 57.736 56.400 0.031 0.000 0.828 112 E CB -0.324 29.389 29.700 0.022 0.000 0.747 112 E HN 0.636 nan 8.360 nan 0.000 0.491 113 I N 0.120 120.708 120.570 0.029 0.000 2.534 113 I HA 0.298 4.468 4.170 0.000 0.000 0.288 113 I C -2.714 173.419 176.117 0.026 0.000 1.077 113 I CA -2.713 58.602 61.300 0.025 0.000 1.051 113 I CB 2.683 40.694 38.000 0.018 0.000 1.234 113 I HN -0.140 nan 8.210 nan 0.000 0.425 114 P HA 0.016 nan 4.420 nan 0.000 0.257 114 P C 0.077 177.385 177.300 0.013 0.000 1.189 114 P CA -0.053 63.062 63.100 0.026 0.000 0.780 114 P CB 0.174 31.894 31.700 0.032 0.000 0.772 115 K N 4.859 125.263 120.400 0.007 0.000 3.245 115 K HA -0.003 4.317 4.320 0.000 0.000 0.285 115 K C 0.832 177.426 176.600 -0.010 0.000 1.156 115 K CA -0.242 56.044 56.287 -0.002 0.000 1.162 115 K CB -1.357 31.140 32.500 -0.005 0.000 1.365 115 K HN 0.519 nan 8.250 nan 0.000 0.316 116 K N -0.258 120.137 120.400 -0.009 0.000 2.599 116 K HA -0.036 4.284 4.320 0.000 0.000 0.275 116 K C -0.308 176.268 176.600 -0.039 0.000 0.983 116 K CA 0.269 56.544 56.287 -0.021 0.000 1.076 116 K CB -0.108 32.379 32.500 -0.021 0.000 0.822 116 K HN 0.334 nan 8.250 nan 0.000 0.485 117 I N 1.817 122.353 120.570 -0.057 0.000 2.569 117 I HA 0.154 4.324 4.170 0.000 0.000 0.296 117 I C -0.481 175.550 176.117 -0.145 0.000 1.028 117 I CA -1.043 60.208 61.300 -0.082 0.000 1.082 117 I CB 2.059 40.022 38.000 -0.061 0.000 1.264 117 I HN 0.411 nan 8.210 nan 0.000 0.429 118 V N 6.930 126.746 119.914 -0.163 0.000 2.509 118 V HA 0.480 4.600 4.120 0.000 0.000 0.284 118 V C -0.518 175.384 176.094 -0.320 0.000 1.047 118 V CA -0.348 61.813 62.300 -0.231 0.000 0.952 118 V CB 1.791 33.510 31.823 -0.173 0.000 0.988 118 V HN 0.434 nan 8.190 nan 0.000 0.469 119 V N 7.370 126.980 119.914 -0.506 0.000 2.448 119 V HA 0.490 4.610 4.120 0.000 0.000 0.295 119 V C -0.216 175.570 176.094 -0.513 0.000 1.025 119 V CA -0.928 61.002 62.300 -0.615 0.000 0.859 119 V CB 1.744 32.906 31.823 -1.102 0.000 0.988 119 V HN 0.888 nan 8.190 nan 0.000 0.431 120 K N 4.505 124.680 120.400 -0.374 0.000 2.316 120 K HA 0.713 5.033 4.320 0.000 0.000 0.267 120 K C -0.769 175.639 176.600 -0.321 0.000 1.025 120 K CA -0.587 55.525 56.287 -0.291 0.000 0.896 120 K CB 1.744 34.098 32.500 -0.244 0.000 1.124 120 K HN 0.332 nan 8.250 nan 0.000 0.451 121 V N 1.310 121.092 119.914 -0.220 0.000 3.336 121 V HA 0.284 4.404 4.120 0.000 0.000 0.304 121 V C 0.381 176.303 176.094 -0.287 0.000 1.073 121 V CA -0.691 61.477 62.300 -0.221 0.000 1.074 121 V CB 1.458 33.265 31.823 -0.027 0.000 1.161 121 V HN 0.933 nan 8.190 nan 0.000 0.460 122 S N 1.087 116.602 115.700 -0.307 0.000 2.479 122 S HA 0.412 4.882 4.470 0.000 0.000 0.169 122 S C -0.860 173.677 174.600 -0.105 0.000 1.181 122 S CA -0.608 57.447 58.200 -0.242 0.000 1.169 122 S CB -0.216 62.733 63.200 -0.418 0.000 1.384 122 S HN 0.499 nan 8.310 nan 0.000 0.412 123 I N 3.426 123.982 120.570 -0.023 0.000 2.421 123 I HA 0.229 4.399 4.170 0.000 0.000 0.291 123 I C 0.228 176.384 176.117 0.066 0.000 1.089 123 I CA -0.015 61.324 61.300 0.065 0.000 1.354 123 I CB 0.214 38.287 38.000 0.122 0.000 1.413 123 I HN 0.598 nan 8.210 nan 0.000 0.513 124 D N 5.608 126.060 120.400 0.087 0.000 2.800 124 D HA -0.189 4.451 4.640 0.000 0.000 0.232 124 D C 1.126 177.457 176.300 0.051 0.000 1.137 124 D CA 1.294 55.337 54.000 0.071 0.000 0.718 124 D CB -0.773 40.063 40.800 0.059 0.000 1.084 124 D HN 1.133 nan 8.370 nan 0.000 0.432 125 G N -0.586 108.249 108.800 0.058 0.000 2.640 125 G HA2 -0.372 3.588 3.960 0.000 0.000 0.226 125 G HA3 -0.372 3.588 3.960 0.000 0.000 0.226 125 G C 0.458 175.373 174.900 0.026 0.000 1.222 125 G CA 0.123 45.255 45.100 0.053 0.000 0.729 125 G HN 0.506 nan 8.290 nan 0.000 0.516 126 I N 1.971 122.550 120.570 0.015 0.000 2.576 126 I HA 0.244 4.414 4.170 0.000 0.000 0.288 126 I C 0.994 177.100 176.117 -0.019 0.000 1.126 126 I CA -0.063 61.237 61.300 0.000 0.000 1.362 126 I CB 0.887 38.890 38.000 0.004 0.000 1.419 126 I HN 0.097 nan 8.210 nan 0.000 0.533 127 Q N 5.240 125.018 119.800 -0.038 0.000 2.493 127 Q HA -0.073 4.267 4.340 0.000 0.000 0.252 127 Q C 0.881 176.849 176.000 -0.052 0.000 1.343 127 Q CA 0.349 56.108 55.803 -0.074 0.000 0.894 127 Q CB 0.313 29.002 28.738 -0.081 0.000 1.600 127 Q HN 0.940 nan 8.270 nan 0.000 0.533 128 S N 3.220 118.896 115.700 -0.040 0.000 2.303 128 S HA 0.037 4.507 4.470 0.000 0.000 0.170 128 S C 0.777 175.372 174.600 -0.007 0.000 1.226 128 S CA -0.267 57.926 58.200 -0.011 0.000 1.750 128 S CB -0.020 63.188 63.200 0.014 0.000 0.714 128 S HN 0.571 nan 8.310 nan 0.000 0.383 129 L N 1.760 122.994 121.223 0.019 0.000 2.472 129 L HA 0.425 4.765 4.340 0.000 0.000 0.273 129 L C -0.120 176.772 176.870 0.036 0.000 1.254 129 L CA 1.166 56.039 54.840 0.055 0.000 0.823 129 L CB 0.956 43.081 42.059 0.110 0.000 1.096 129 L HN 0.579 nan 8.230 nan 0.000 0.521 130 S N 2.060 117.810 115.700 0.084 0.000 2.561 130 S HA 0.475 4.945 4.470 0.000 0.000 0.292 130 S C -0.867 173.759 174.600 0.042 0.000 1.107 130 S CA -0.740 57.458 58.200 -0.004 0.000 0.969 130 S CB -0.336 62.818 63.200 -0.078 0.000 1.150 130 S HN 0.593 nan 8.310 nan 0.000 0.451 131 F N 1.532 121.339 119.950 -0.237 0.000 2.712 131 F HA 0.922 5.449 4.527 0.000 0.000 0.367 131 F C -0.357 175.266 175.800 -0.296 0.000 1.132 131 F CA -1.028 56.764 58.000 -0.348 0.000 1.066 131 F CB 0.516 39.001 39.000 -0.858 0.000 1.416 131 F HN 0.394 nan 8.300 nan 0.000 0.515 132 D N 0.713 121.005 120.400 -0.180 0.000 2.391 132 D HA 0.501 5.141 4.640 0.000 0.000 0.245 132 D C -1.320 174.913 176.300 -0.112 0.000 1.069 132 D CA -0.109 53.777 54.000 -0.190 0.000 0.831 132 D CB 1.973 42.725 40.800 -0.080 0.000 1.204 132 D HN 0.509 nan 8.370 nan 0.000 0.503 133 I N 2.102 122.577 120.570 -0.159 0.000 2.707 133 I HA 0.476 4.646 4.170 0.000 0.000 0.309 133 I C -0.476 175.627 176.117 -0.023 0.000 1.001 133 I CA -0.453 60.819 61.300 -0.048 0.000 1.129 133 I CB 1.583 39.540 38.000 -0.072 0.000 1.308 133 I HN 0.425 nan 8.210 nan 0.000 0.466 134 E N 3.040 123.251 120.200 0.019 0.000 2.375 134 E HA 0.525 4.875 4.350 0.000 0.000 0.280 134 E C -1.815 174.800 176.600 0.025 0.000 0.972 134 E CA -0.651 55.759 56.400 0.016 0.000 0.782 134 E CB 2.011 31.725 29.700 0.024 0.000 1.229 134 E HN 0.539 nan 8.360 nan 0.000 0.439 135 T N 0.991 115.551 114.554 0.011 0.000 2.923 135 T HA 0.350 4.700 4.350 0.000 0.000 0.311 135 T C -1.083 173.626 174.700 0.015 0.000 1.183 135 T CA -0.702 61.399 62.100 0.003 0.000 1.020 135 T CB 1.051 69.894 68.868 -0.042 0.000 1.165 135 T HN 0.550 nan 8.240 nan 0.000 0.482 136 N N 2.741 121.465 118.700 0.040 0.000 2.671 136 N HA 0.232 4.973 4.740 0.000 0.000 0.303 136 N C -0.662 174.877 175.510 0.048 0.000 1.351 136 N CA -0.702 52.384 53.050 0.060 0.000 0.991 136 N CB 0.444 38.990 38.487 0.099 0.000 1.307 136 N HN 0.395 nan 8.380 nan 0.000 0.512 137 K N 0.683 121.070 120.400 -0.023 0.000 2.426 137 K HA 0.227 4.547 4.320 0.000 0.000 0.254 137 K C 0.314 176.866 176.600 -0.080 0.000 0.936 137 K CA -0.597 55.629 56.287 -0.103 0.000 0.801 137 K CB 2.799 35.230 32.500 -0.115 0.000 1.139 137 K HN -0.096 nan 8.250 nan 0.000 0.424 138 K N 1.234 121.575 120.400 -0.098 0.000 1.985 138 K HA 0.028 4.348 4.320 0.000 0.000 0.210 138 K C 0.503 177.075 176.600 -0.046 0.000 1.047 138 K CA 1.453 57.705 56.287 -0.058 0.000 0.932 138 K CB 0.192 32.657 32.500 -0.058 0.000 0.716 138 K HN 0.365 nan 8.250 nan 0.000 0.439 139 M N 1.068 120.633 119.600 -0.059 0.000 2.066 139 M HA 0.241 4.721 4.480 0.000 0.000 0.340 139 M C -1.132 175.138 176.300 -0.050 0.000 1.053 139 M CA -0.652 54.627 55.300 -0.034 0.000 0.983 139 M CB 1.265 33.856 32.600 -0.015 0.000 1.520 139 M HN -0.151 nan 8.290 nan 0.000 0.428 140 V N 4.324 124.214 119.914 -0.041 0.000 2.628 140 V HA 0.659 4.779 4.120 0.000 0.000 0.306 140 V C 0.152 176.218 176.094 -0.047 0.000 1.045 140 V CA -0.438 61.825 62.300 -0.062 0.000 0.905 140 V CB 2.275 34.055 31.823 -0.072 0.000 0.997 140 V HN 0.986 nan 8.190 nan 0.000 0.436 141 T N 3.932 118.450 114.554 -0.061 0.000 2.898 141 T HA 0.445 4.795 4.350 0.000 0.000 0.301 141 T C 1.289 175.961 174.700 -0.047 0.000 1.049 141 T CA 0.258 62.334 62.100 -0.039 0.000 1.095 141 T CB 1.474 70.322 68.868 -0.033 0.000 0.976 141 T HN 1.258 nan 8.240 nan 0.000 0.539 142 A N 1.240 124.022 122.820 -0.064 0.000 1.972 142 A HA -0.115 4.205 4.320 0.000 0.000 0.219 142 A C 2.406 180.054 177.584 0.106 0.000 1.169 142 A CA 1.814 53.700 52.037 -0.250 0.000 0.635 142 A CB -1.067 17.674 19.000 -0.432 0.000 0.810 142 A HN 1.008 nan 8.150 nan 0.000 0.446 143 Q N -0.230 119.658 119.800 0.147 0.000 2.096 143 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 143 Q C 2.072 178.102 176.000 0.050 0.000 0.982 143 Q CA 2.039 57.814 55.803 -0.047 0.000 0.850 143 Q CB -0.185 28.245 28.738 -0.515 0.000 0.901 143 Q HN 0.850 nan 8.270 nan 0.000 0.422 144 E N 0.052 120.245 120.200 -0.011 0.000 2.047 144 E HA -0.195 4.155 4.350 0.000 0.000 0.191 144 E C 2.034 178.651 176.600 0.029 0.000 0.987 144 E CA 1.203 57.500 56.400 -0.172 0.000 0.799 144 E CB -0.203 29.134 29.700 -0.605 0.000 0.752 144 E HN 0.465 nan 8.360 nan 0.000 0.449 145 L N 0.784 122.070 121.223 0.105 0.000 2.109 145 L HA -0.111 4.229 4.340 0.000 0.000 0.207 145 L C 2.436 179.548 176.870 0.403 0.000 1.086 145 L CA 1.215 56.194 54.840 0.231 0.000 0.760 145 L CB -0.450 41.781 42.059 0.286 0.000 0.910 145 L HN 0.242 nan 8.230 nan 0.000 0.437 146 D N -0.322 120.422 120.400 0.574 0.000 2.144 146 D HA -0.270 4.370 4.640 0.000 0.000 0.200 146 D C 2.062 178.666 176.300 0.506 0.000 0.978 146 D CA 1.197 55.613 54.000 0.693 0.000 0.833 146 D CB -0.012 41.379 40.800 0.985 0.000 0.961 146 D HN 0.371 nan 8.370 nan 0.000 0.470 147 Y N 1.075 121.620 120.300 0.409 0.000 2.220 147 Y HA 0.003 4.553 4.550 0.000 0.000 0.291 147 Y C 2.014 178.120 175.900 0.343 0.000 1.129 147 Y CA 1.562 59.932 58.100 0.451 0.000 1.161 147 Y CB -0.061 38.661 38.460 0.438 0.000 0.997 147 Y HN -0.164 nan 8.280 nan 0.000 0.522 148 K N -0.358 120.188 120.400 0.243 0.000 2.103 148 K HA -0.132 4.188 4.320 0.000 0.000 0.207 148 K C 1.906 178.594 176.600 0.148 0.000 1.048 148 K CA 1.667 58.037 56.287 0.137 0.000 0.930 148 K CB -0.327 32.303 32.500 0.216 0.000 0.716 148 K HN 0.230 nan 8.250 nan 0.000 0.444 149 V N 1.220 121.265 119.914 0.218 0.000 2.667 149 V HA -0.159 3.961 4.120 0.000 0.000 0.252 149 V C 2.091 178.275 176.094 0.150 0.000 1.065 149 V CA 1.462 63.955 62.300 0.322 0.000 1.083 149 V CB -0.431 31.550 31.823 0.263 0.000 0.692 149 V HN 0.264 nan 8.190 nan 0.000 0.468 150 R N 0.071 120.547 120.500 -0.040 0.000 2.128 150 R HA -0.012 4.328 4.340 0.000 0.000 0.211 150 R C 2.325 178.509 176.300 -0.192 0.000 1.067 150 R CA 0.773 56.717 56.100 -0.260 0.000 1.010 150 R CB -0.179 29.848 30.300 -0.455 0.000 0.922 150 R HN 0.334 nan 8.270 nan 0.000 0.457 151 K N 0.765 121.026 120.400 -0.232 0.000 2.063 151 K HA -0.209 4.111 4.320 0.000 0.000 0.208 151 K C 1.872 178.391 176.600 -0.134 0.000 1.048 151 K CA 1.473 57.623 56.287 -0.227 0.000 0.928 151 K CB -0.499 31.731 32.500 -0.449 0.000 0.713 151 K HN 0.117 nan 8.250 nan 0.000 0.442 152 Y N 0.822 120.976 120.300 -0.243 0.000 2.070 152 Y HA -0.165 4.385 4.550 0.000 0.000 0.279 152 Y C 1.710 177.374 175.900 -0.394 0.000 1.134 152 Y CA 2.024 59.926 58.100 -0.329 0.000 1.113 152 Y CB -0.294 37.860 38.460 -0.510 0.000 0.981 152 Y HN -0.002 nan 8.280 nan 0.000 0.487 153 L N -0.222 120.874 121.223 -0.213 0.000 2.270 153 L HA -0.292 4.048 4.340 0.000 0.000 0.217 153 L C 2.050 178.771 176.870 -0.248 0.000 1.107 153 L CA 1.825 56.513 54.840 -0.254 0.000 0.772 153 L CB -0.911 41.002 42.059 -0.242 0.000 0.902 153 L HN 0.431 nan 8.230 nan 0.000 0.439 154 T N -1.671 112.756 114.554 -0.211 0.000 2.755 154 T HA -0.116 4.234 4.350 0.000 0.000 0.251 154 T C 1.431 176.077 174.700 -0.090 0.000 1.044 154 T CA 0.906 62.952 62.100 -0.089 0.000 1.154 154 T CB -0.207 68.693 68.868 0.053 0.000 0.866 154 T HN 0.201 nan 8.240 nan 0.000 0.416 155 D N 1.435 121.752 120.400 -0.139 0.000 2.228 155 D HA -0.067 4.573 4.640 0.000 0.000 0.203 155 D C 1.579 177.737 176.300 -0.237 0.000 0.988 155 D CA 0.913 54.821 54.000 -0.154 0.000 0.864 155 D CB -0.149 40.548 40.800 -0.171 0.000 0.928 155 D HN 0.346 nan 8.370 nan 0.000 0.469 156 N N -0.999 117.473 118.700 -0.381 0.000 2.239 156 N HA 0.035 4.775 4.740 0.000 0.000 0.208 156 N C 0.963 176.339 175.510 -0.222 0.000 1.200 156 N CA 0.056 52.877 53.050 -0.381 0.000 0.895 156 N CB 0.895 38.948 38.487 -0.724 0.000 1.085 156 N HN -0.002 nan 8.380 nan 0.000 0.500 157 K N 0.956 121.257 120.400 -0.165 0.000 2.483 157 K HA 0.199 4.519 4.320 0.000 0.000 0.206 157 K C -0.383 176.262 176.600 0.075 0.000 1.086 157 K CA -0.029 56.248 56.287 -0.016 0.000 1.052 157 K CB 1.022 33.538 32.500 0.027 0.000 0.904 157 K HN 0.050 nan 8.250 nan 0.000 0.557 158 Q N 0.557 120.365 119.800 0.012 0.000 2.463 158 Q HA -0.200 4.140 4.340 0.000 0.000 0.299 158 Q C 0.830 176.906 176.000 0.127 0.000 1.353 158 Q CA 0.297 56.129 55.803 0.048 0.000 0.828 158 Q CB -1.889 26.861 28.738 0.019 0.000 1.157 158 Q HN 0.144 nan 8.270 nan 0.000 0.436 159 L N -0.495 120.734 121.223 0.009 0.000 2.012 159 L HA -0.064 4.276 4.340 0.000 0.000 0.210 159 L C 0.294 177.058 176.870 -0.177 0.000 1.073 159 L CA 2.066 56.790 54.840 -0.193 0.000 0.748 159 L CB 0.069 41.725 42.059 -0.672 0.000 0.891 159 L HN 0.391 nan 8.230 nan 0.000 0.431 160 Y N -1.855 118.537 120.300 0.153 0.000 2.576 160 Y HA 0.574 5.124 4.550 0.000 0.000 0.346 160 Y C 0.268 176.183 175.900 0.025 0.000 1.018 160 Y CA -0.589 57.615 58.100 0.173 0.000 1.050 160 Y CB 1.612 40.234 38.460 0.271 0.000 1.280 160 Y HN -0.012 nan 8.280 nan 0.000 0.474 161 T N -2.921 111.548 114.554 -0.142 0.000 2.787 161 T HA 0.220 4.570 4.350 0.000 0.000 0.297 161 T C -0.083 173.920 174.700 -1.161 0.000 1.221 161 T CA -0.987 60.674 62.100 -0.732 0.000 1.006 161 T CB 1.511 70.197 68.868 -0.304 0.000 1.328 161 T HN 0.567 nan 8.240 nan 0.000 0.509 162 N N 0.023 118.019 118.700 -1.173 0.000 2.680 162 N HA 0.145 4.885 4.740 0.000 0.000 0.197 162 N C 0.782 176.132 175.510 -0.266 0.000 1.288 162 N CA 1.080 53.726 53.050 -0.673 0.000 0.924 162 N CB -0.530 37.783 38.487 -0.289 0.000 1.025 162 N HN 0.821 nan 8.380 nan 0.000 0.447 163 G N -0.395 108.258 108.800 -0.246 0.000 3.495 163 G HA2 0.327 4.287 3.960 0.000 0.000 0.178 163 G HA3 0.327 4.287 3.960 0.000 0.000 0.178 163 G C -2.713 172.159 174.900 -0.046 0.000 1.262 163 G CA -0.221 44.823 45.100 -0.092 0.000 1.096 163 G HN 0.148 nan 8.290 nan 0.000 0.727 164 P HA 0.472 nan 4.420 nan 0.000 0.297 164 P C -0.761 176.565 177.300 0.044 0.000 1.307 164 P CA -0.317 62.788 63.100 0.009 0.000 0.773 164 P CB 1.700 33.393 31.700 -0.012 0.000 1.265 165 S N -1.160 114.582 115.700 0.071 0.000 2.503 165 S HA 0.262 4.732 4.470 0.000 0.000 0.301 165 S C 0.933 175.565 174.600 0.055 0.000 1.087 165 S CA -0.725 57.570 58.200 0.159 0.000 1.042 165 S CB 0.761 64.176 63.200 0.359 0.000 1.043 165 S HN 0.294 nan 8.310 nan 0.000 0.489 166 K N 1.996 122.402 120.400 0.011 0.000 2.280 166 K HA -0.033 4.287 4.320 0.000 0.000 0.202 166 K C -0.511 175.790 176.600 -0.498 0.000 1.047 166 K CA 1.119 57.227 56.287 -0.298 0.000 0.942 166 K CB -0.067 32.139 32.500 -0.490 0.000 0.739 166 K HN 0.690 nan 8.250 nan 0.000 0.457 167 Y N -0.888 119.462 120.300 0.084 0.000 2.567 167 Y HA 0.120 4.670 4.550 0.000 0.000 0.333 167 Y C 1.285 177.190 175.900 0.008 0.000 1.106 167 Y CA -0.955 57.207 58.100 0.104 0.000 1.157 167 Y CB 1.276 39.870 38.460 0.223 0.000 1.277 167 Y HN -0.180 nan 8.280 nan 0.000 0.490 168 E N 0.478 120.777 120.200 0.164 0.000 2.094 168 E HA 0.055 4.405 4.350 0.000 0.000 0.193 168 E C 0.408 177.034 176.600 0.044 0.000 0.950 168 E CA 1.112 57.514 56.400 0.003 0.000 0.842 168 E CB 0.097 29.816 29.700 0.031 0.000 0.816 168 E HN 0.716 nan 8.360 nan 0.000 0.465 169 T N -2.837 111.868 114.554 0.251 0.000 2.883 169 T HA 0.820 5.170 4.350 0.000 0.000 0.284 169 T C 0.190 175.174 174.700 0.475 0.000 1.041 169 T CA -0.473 61.852 62.100 0.375 0.000 1.007 169 T CB 1.703 70.710 68.868 0.232 0.000 1.220 169 T HN 0.383 nan 8.240 nan 0.000 0.552 170 G N 0.026 109.059 108.800 0.387 0.000 2.368 170 G HA2 0.501 4.461 3.960 0.000 0.000 0.303 170 G HA3 0.501 4.461 3.960 0.000 0.000 0.303 170 G C -1.713 173.131 174.900 -0.094 0.000 1.590 170 G CA -0.389 44.785 45.100 0.123 0.000 0.938 170 G HN 1.771 nan 8.290 nan 0.000 0.675 171 Y N -0.941 118.939 120.300 -0.700 0.000 2.741 171 Y HA 0.802 5.352 4.550 0.000 0.000 0.339 171 Y C -1.613 173.723 175.900 -0.940 0.000 1.226 171 Y CA -1.657 55.870 58.100 -0.954 0.000 1.072 171 Y CB 1.211 39.546 38.460 -0.209 0.000 1.331 171 Y HN 0.902 nan 8.280 nan 0.000 0.453 172 I N 2.679 122.988 120.570 -0.435 0.000 2.433 172 I HA 0.501 4.671 4.170 0.000 0.000 0.292 172 I C -1.217 174.899 176.117 -0.002 0.000 1.001 172 I CA -0.922 60.236 61.300 -0.237 0.000 1.119 172 I CB 1.381 39.369 38.000 -0.020 0.000 1.289 172 I HN 0.765 nan 8.210 nan 0.000 0.438 173 K N 7.241 127.579 120.400 -0.105 0.000 2.235 173 K HA 0.419 4.739 4.320 0.000 0.000 0.266 173 K C -1.781 174.602 176.600 -0.361 0.000 0.980 173 K CA -0.514 55.769 56.287 -0.008 0.000 0.849 173 K CB 0.999 33.616 32.500 0.195 0.000 1.098 173 K HN 0.483 nan 8.250 nan 0.000 0.445 174 F N 4.983 124.740 119.950 -0.322 0.000 2.385 174 F HA 0.362 4.889 4.527 0.000 0.000 0.360 174 F C 0.012 175.508 175.800 -0.507 0.000 1.122 174 F CA -0.808 56.885 58.000 -0.513 0.000 1.090 174 F CB 0.942 39.373 39.000 -0.948 0.000 1.150 174 F HN 0.345 nan 8.300 nan 0.000 0.472 175 I N 6.814 127.299 120.570 -0.140 0.000 2.361 175 I HA 0.255 4.425 4.170 0.000 0.000 0.282 175 I C -2.206 173.870 176.117 -0.069 0.000 1.075 175 I CA -2.055 59.180 61.300 -0.109 0.000 1.205 175 I CB 0.353 38.309 38.000 -0.074 0.000 1.406 175 I HN 0.252 nan 8.210 nan 0.000 0.481 176 P HA 0.176 nan 4.420 nan 0.000 0.276 176 P C 0.411 177.710 177.300 -0.000 0.000 1.244 176 P CA -0.574 62.520 63.100 -0.010 0.000 0.801 176 P CB 1.544 33.263 31.700 0.033 0.000 1.006 177 K N 2.766 123.170 120.400 0.007 0.000 1.972 177 K HA -0.137 4.183 4.320 0.000 0.000 0.227 177 K C 0.577 177.184 176.600 0.011 0.000 1.046 177 K CA 1.834 58.124 56.287 0.005 0.000 1.013 177 K CB -0.781 31.723 32.500 0.007 0.000 0.741 177 K HN 0.378 nan 8.250 nan 0.000 0.446 178 N N 1.168 119.879 118.700 0.019 0.000 3.091 178 N HA 0.277 5.017 4.740 0.000 0.000 0.255 178 N C -1.123 174.408 175.510 0.035 0.000 1.204 178 N CA 0.210 53.273 53.050 0.022 0.000 0.990 178 N CB 1.167 39.665 38.487 0.018 0.000 1.260 178 N HN 0.429 nan 8.380 nan 0.000 0.502 179 K N -1.150 119.275 120.400 0.043 0.000 2.675 179 K HA 0.592 4.912 4.320 0.000 0.000 0.280 179 K C -0.330 176.316 176.600 0.076 0.000 0.993 179 K CA -0.420 55.907 56.287 0.067 0.000 0.863 179 K CB -0.305 32.252 32.500 0.095 0.000 1.438 179 K HN 0.370 nan 8.250 nan 0.000 0.389 180 E N 0.421 120.680 120.200 0.099 0.000 2.437 180 E HA 0.464 4.814 4.350 0.000 0.000 0.263 180 E C 0.162 176.848 176.600 0.143 0.000 1.030 180 E CA 0.522 56.989 56.400 0.111 0.000 0.934 180 E CB 0.342 30.115 29.700 0.122 0.000 0.943 180 E HN 0.975 nan 8.360 nan 0.000 0.444 181 S N 1.011 116.764 115.700 0.088 0.000 2.442 181 S HA 0.679 5.149 4.470 0.000 0.000 0.297 181 S C -0.293 174.358 174.600 0.085 0.000 1.131 181 S CA -0.553 57.633 58.200 -0.024 0.000 1.092 181 S CB -0.072 63.099 63.200 -0.047 0.000 0.998 181 S HN 0.557 nan 8.310 nan 0.000 0.478 182 F N 0.835 120.845 119.950 0.100 0.000 2.518 182 F HA 0.919 5.446 4.527 0.000 0.000 0.338 182 F C -0.368 175.500 175.800 0.114 0.000 1.065 182 F CA -1.420 56.602 58.000 0.037 0.000 1.012 182 F CB 0.844 39.788 39.000 -0.093 0.000 1.297 182 F HN 0.597 nan 8.300 nan 0.000 0.489 183 W N -0.107 121.287 121.300 0.156 0.000 3.256 183 W HA 0.619 5.279 4.660 0.000 0.000 0.324 183 W C -2.832 173.820 176.519 0.222 0.000 1.196 183 W CA -2.066 55.317 57.345 0.064 0.000 1.206 183 W CB 0.351 29.812 29.460 0.001 0.000 1.385 183 W HN 0.552 nan 8.180 nan 0.000 0.522 184 F N 2.296 122.485 119.950 0.400 0.000 2.458 184 F HA 0.157 4.685 4.527 0.000 0.000 0.336 184 F C 0.651 176.680 175.800 0.381 0.000 1.114 184 F CA -0.874 57.264 58.000 0.231 0.000 0.987 184 F CB 1.621 40.830 39.000 0.349 0.000 1.130 184 F HN 0.146 nan 8.300 nan 0.000 0.458 185 D N 3.147 123.856 120.400 0.516 0.000 2.348 185 D HA 0.090 4.730 4.640 0.000 0.000 0.253 185 D C 0.676 177.353 176.300 0.630 0.000 1.161 185 D CA 0.162 54.489 54.000 0.546 0.000 0.876 185 D CB 0.654 41.745 40.800 0.485 0.000 1.160 185 D HN 0.474 nan 8.370 nan 0.000 0.459 186 F N 2.096 122.219 119.950 0.288 0.000 2.365 186 F HA -0.023 4.504 4.527 0.000 0.000 0.300 186 F C 0.747 176.412 175.800 -0.224 0.000 1.090 186 F CA 0.255 58.246 58.000 -0.016 0.000 1.408 186 F CB 0.245 39.020 39.000 -0.375 0.000 1.060 186 F HN 0.222 nan 8.300 nan 0.000 0.534 187 F N 0.224 120.483 119.950 0.515 0.000 2.522 187 F HA 0.367 4.894 4.527 0.000 0.000 0.324 187 F C -2.020 173.906 175.800 0.209 0.000 1.077 187 F CA -2.655 55.503 58.000 0.264 0.000 0.944 187 F CB 1.232 40.394 39.000 0.269 0.000 1.175 187 F HN -0.358 nan 8.300 nan 0.000 0.468 188 P HA 0.203 nan 4.420 nan 0.000 0.323 188 P C -0.939 176.127 177.300 -0.391 0.000 1.309 188 P CA -0.375 62.583 63.100 -0.236 0.000 0.739 188 P CB 0.847 32.029 31.700 -0.863 0.000 1.454 189 E N -0.299 119.705 120.200 -0.328 0.000 2.345 189 E HA 0.134 4.484 4.350 0.000 0.000 0.259 189 E C -1.587 175.026 176.600 0.021 0.000 1.117 189 E CA -1.631 54.627 56.400 -0.237 0.000 0.913 189 E CB -0.192 29.453 29.700 -0.090 0.000 1.057 189 E HN 0.278 nan 8.360 nan 0.000 0.432 190 P HA -0.200 nan 4.420 nan 0.000 0.217 190 P C -0.428 176.984 177.300 0.187 0.000 1.162 190 P CA 1.543 64.708 63.100 0.108 0.000 0.901 190 P CB 0.234 31.980 31.700 0.077 0.000 0.793 191 E N -0.236 120.058 120.200 0.157 0.000 2.073 191 E HA 0.331 4.681 4.350 0.000 0.000 0.269 191 E C -0.238 176.475 176.600 0.188 0.000 0.917 191 E CA -0.482 55.999 56.400 0.135 0.000 0.757 191 E CB 0.575 30.314 29.700 0.066 0.000 1.111 191 E HN 0.229 nan 8.360 nan 0.000 0.410 192 F N -0.373 119.593 119.950 0.026 0.000 2.740 192 F HA 0.809 5.336 4.527 0.000 0.000 0.357 192 F C -0.396 175.435 175.800 0.052 0.000 1.141 192 F CA -0.881 57.140 58.000 0.036 0.000 1.044 192 F CB 1.835 40.857 39.000 0.036 0.000 1.430 192 F HN -0.017 nan 8.300 nan 0.000 0.518 193 T N -0.151 114.426 114.554 0.038 0.000 2.900 193 T HA 0.238 4.588 4.350 0.000 0.000 0.303 193 T C 0.083 174.917 174.700 0.223 0.000 1.142 193 T CA -0.404 61.663 62.100 -0.055 0.000 1.007 193 T CB 2.189 71.059 68.868 0.003 0.000 1.156 193 T HN 0.794 nan 8.240 nan 0.000 0.490 194 Q N 0.635 120.513 119.800 0.130 0.000 2.123 194 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 194 Q C 2.308 178.254 176.000 -0.089 0.000 0.966 194 Q CA 1.612 57.528 55.803 0.189 0.000 0.845 194 Q CB 0.003 28.847 28.738 0.177 0.000 0.907 194 Q HN 0.777 nan 8.270 nan 0.000 0.439 195 S N 0.366 115.810 115.700 -0.427 0.000 2.423 195 S HA -0.120 4.351 4.470 0.000 0.000 0.231 195 S C 1.751 176.260 174.600 -0.152 0.000 1.014 195 S CA 1.046 58.784 58.200 -0.771 0.000 0.965 195 S CB -0.021 62.760 63.200 -0.698 0.000 0.785 195 S HN 0.096 nan 8.310 nan 0.000 0.495 196 K N 0.258 120.628 120.400 -0.049 0.000 2.137 196 K HA 0.207 4.527 4.320 0.000 0.000 0.202 196 K C 1.844 178.416 176.600 -0.047 0.000 1.052 196 K CA 0.690 56.963 56.287 -0.023 0.000 0.961 196 K CB -0.445 32.080 32.500 0.042 0.000 0.741 196 K HN 0.487 nan 8.250 nan 0.000 0.452 197 Y N 0.557 120.845 120.300 -0.021 0.000 2.373 197 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 197 Y C 1.016 176.818 175.900 -0.165 0.000 1.129 197 Y CA 1.174 59.244 58.100 -0.051 0.000 1.226 197 Y CB 0.152 38.634 38.460 0.036 0.000 1.000 197 Y HN -0.063 nan 8.280 nan 0.000 0.549 198 L N 0.243 121.384 121.223 -0.135 0.000 2.610 198 L HA -0.094 4.246 4.340 0.000 0.000 0.232 198 L C 1.808 178.288 176.870 -0.650 0.000 1.149 198 L CA 0.209 54.945 54.840 -0.173 0.000 0.872 198 L CB -0.406 41.870 42.059 0.362 0.000 0.992 198 L HN 0.340 nan 8.230 nan 0.000 0.447 199 M N 0.164 119.217 119.600 -0.911 0.000 2.629 199 M HA -0.113 4.367 4.480 0.000 0.000 0.257 199 M C 1.990 177.824 176.300 -0.777 0.000 1.071 199 M CA 1.403 56.037 55.300 -1.110 0.000 1.077 199 M CB -0.502 31.668 32.600 -0.718 0.000 1.423 199 M HN 0.373 nan 8.290 nan 0.000 0.508 200 I N -3.483 116.555 120.570 -0.886 0.000 3.176 200 I HA -0.164 4.006 4.170 0.000 0.000 0.275 200 I C 0.973 176.536 176.117 -0.924 0.000 1.298 200 I CA 1.124 61.831 61.300 -0.989 0.000 1.445 200 I CB -0.628 36.547 38.000 -1.375 0.000 1.075 200 I HN 0.089 nan 8.210 nan 0.000 0.482 201 Y N 0.647 120.705 120.300 -0.403 0.000 2.467 201 Y HA 0.290 4.840 4.550 0.000 0.000 0.250 201 Y C 2.158 178.014 175.900 -0.073 0.000 1.155 201 Y CA -0.750 57.239 58.100 -0.185 0.000 1.249 201 Y CB -0.315 38.129 38.460 -0.027 0.000 1.146 201 Y HN 0.082 nan 8.280 nan 0.000 0.524 202 K N 1.084 121.457 120.400 -0.046 0.000 2.147 202 K HA -0.183 4.137 4.320 0.000 0.000 0.205 202 K C 1.014 177.638 176.600 0.040 0.000 1.049 202 K CA 1.889 58.205 56.287 0.047 0.000 0.936 202 K CB -0.054 32.389 32.500 -0.096 0.000 0.722 202 K HN 0.391 nan 8.250 nan 0.000 0.446 203 D N -0.321 120.059 120.400 -0.033 0.000 2.378 203 D HA -0.146 4.494 4.640 0.000 0.000 0.227 203 D C 0.052 176.358 176.300 0.010 0.000 1.012 203 D CA 0.268 54.251 54.000 -0.028 0.000 0.905 203 D CB -0.637 40.108 40.800 -0.092 0.000 0.895 203 D HN 0.141 nan 8.370 nan 0.000 0.532 204 N N 0.107 118.835 118.700 0.046 0.000 2.716 204 N HA -0.247 4.493 4.740 0.000 0.000 0.250 204 N C -1.042 174.483 175.510 0.026 0.000 1.033 204 N CA 0.681 53.766 53.050 0.057 0.000 0.727 204 N CB -1.055 37.489 38.487 0.094 0.000 0.950 204 N HN 0.314 nan 8.380 nan 0.000 0.541 205 E N 0.410 120.594 120.200 -0.027 0.000 2.383 205 E HA 0.117 4.467 4.350 0.000 0.000 0.257 205 E C 0.126 176.708 176.600 -0.030 0.000 1.079 205 E CA 0.251 56.593 56.400 -0.097 0.000 0.934 205 E CB 0.166 29.660 29.700 -0.343 0.000 0.978 205 E HN 0.332 nan 8.360 nan 0.000 0.462 206 T N 2.751 117.310 114.554 0.007 0.000 2.895 206 T HA 0.693 5.043 4.350 0.000 0.000 0.283 206 T C -0.149 174.579 174.700 0.046 0.000 1.014 206 T CA -0.817 61.296 62.100 0.022 0.000 1.037 206 T CB 0.546 69.434 68.868 0.033 0.000 1.006 206 T HN 0.313 nan 8.240 nan 0.000 0.468 207 L N 1.607 122.853 121.223 0.039 0.000 2.303 207 L HA 0.572 4.912 4.340 0.000 0.000 0.256 207 L C -0.691 176.195 176.870 0.027 0.000 1.034 207 L CA -1.387 53.486 54.840 0.055 0.000 0.832 207 L CB 1.953 44.051 42.059 0.065 0.000 1.403 207 L HN 0.674 nan 8.230 nan 0.000 0.419 208 D N -0.575 119.841 120.400 0.027 0.000 2.316 208 D HA 0.146 4.786 4.640 0.000 0.000 0.245 208 D C 0.972 177.277 176.300 0.008 0.000 1.171 208 D CA -0.084 53.923 54.000 0.012 0.000 0.856 208 D CB 1.412 42.219 40.800 0.012 0.000 1.090 208 D HN 0.542 nan 8.370 nan 0.000 0.476 209 S N 3.459 119.159 115.700 -0.001 0.000 2.368 209 S HA -0.244 4.226 4.470 0.000 0.000 0.225 209 S C 1.756 176.352 174.600 -0.006 0.000 1.030 209 S CA 0.933 59.131 58.200 -0.003 0.000 0.999 209 S CB -0.564 62.627 63.200 -0.013 0.000 0.844 209 S HN 0.703 nan 8.310 nan 0.000 0.459 210 N N 1.945 120.640 118.700 -0.007 0.000 2.104 210 N HA -0.136 4.605 4.740 0.000 0.000 0.190 210 N C 0.273 175.777 175.510 -0.010 0.000 1.024 210 N CA 1.706 54.751 53.050 -0.009 0.000 0.853 210 N CB -0.094 38.389 38.487 -0.007 0.000 1.008 210 N HN 0.665 nan 8.380 nan 0.000 0.424 211 T N -1.102 113.449 114.554 -0.006 0.000 3.331 211 T HA 0.589 4.939 4.350 0.000 0.000 0.381 211 T C -0.950 173.747 174.700 -0.004 0.000 1.656 211 T CA -0.665 61.431 62.100 -0.007 0.000 1.453 211 T CB 0.869 69.735 68.868 -0.004 0.000 1.066 211 T HN -0.082 nan 8.240 nan 0.000 0.655 212 S N 1.966 117.661 115.700 -0.009 0.000 2.543 212 S HA 0.502 4.973 4.470 0.000 0.000 0.274 212 S C -1.546 173.040 174.600 -0.022 0.000 1.149 212 S CA -1.137 57.060 58.200 -0.004 0.000 0.866 212 S CB 1.983 65.198 63.200 0.024 0.000 1.111 212 S HN 0.869 nan 8.310 nan 0.000 0.457 213 Q N 1.184 120.961 119.800 -0.038 0.000 2.413 213 Q HA 0.801 5.141 4.340 0.000 0.000 0.276 213 Q C -1.406 174.523 176.000 -0.119 0.000 1.099 213 Q CA -0.936 54.818 55.803 -0.082 0.000 0.814 213 Q CB 1.848 30.529 28.738 -0.094 0.000 1.379 213 Q HN 0.562 nan 8.270 nan 0.000 0.436 214 I N 0.798 121.251 120.570 -0.194 0.000 2.474 214 I HA 0.366 4.537 4.170 0.000 0.000 0.294 214 I C -0.653 175.264 176.117 -0.334 0.000 1.005 214 I CA -0.518 60.587 61.300 -0.324 0.000 1.113 214 I CB 2.171 39.957 38.000 -0.358 0.000 1.289 214 I HN 0.648 nan 8.210 nan 0.000 0.436 215 E N 4.163 124.153 120.200 -0.351 0.000 2.218 215 E HA 0.563 4.914 4.350 0.000 0.000 0.263 215 E C -1.507 174.831 176.600 -0.437 0.000 0.879 215 E CA -0.522 55.657 56.400 -0.368 0.000 0.762 215 E CB 2.291 31.872 29.700 -0.198 0.000 1.166 215 E HN 0.260 nan 8.360 nan 0.000 0.415 216 V N 4.267 123.853 119.914 -0.547 0.000 2.513 216 V HA 0.445 4.565 4.120 0.000 0.000 0.299 216 V C -0.916 174.730 176.094 -0.746 0.000 1.035 216 V CA -0.639 61.376 62.300 -0.475 0.000 0.889 216 V CB 0.694 32.417 31.823 -0.165 0.000 0.988 216 V HN 0.604 nan 8.190 nan 0.000 0.440 217 Y N 4.458 124.362 120.300 -0.659 0.000 2.562 217 Y HA 0.871 5.421 4.550 0.000 0.000 0.343 217 Y C -0.050 175.605 175.900 -0.408 0.000 1.025 217 Y CA -0.844 56.913 58.100 -0.571 0.000 1.082 217 Y CB 1.981 39.916 38.460 -0.874 0.000 1.264 217 Y HN 0.434 nan 8.280 nan 0.000 0.478 218 L N 0.019 121.215 121.223 -0.045 0.000 2.933 218 L HA 0.755 5.095 4.340 0.000 0.000 0.271 218 L C -0.516 176.451 176.870 0.163 0.000 1.071 218 L CA -0.825 54.039 54.840 0.040 0.000 0.938 218 L CB 2.612 44.619 42.059 -0.087 0.000 1.534 218 L HN 0.803 nan 8.230 nan 0.000 0.396 219 T N -3.711 111.011 114.554 0.280 0.000 2.645 219 T HA 0.827 5.177 4.350 0.000 0.000 0.300 219 T C -0.818 174.023 174.700 0.234 0.000 1.210 219 T CA -0.428 61.798 62.100 0.211 0.000 1.034 219 T CB 2.040 70.995 68.868 0.144 0.000 1.537 219 T HN 0.644 nan 8.240 nan 0.000 0.492 220 T N 0.000 114.616 114.554 0.103 0.000 3.816 220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 220 T CA 0.000 62.109 62.100 0.015 0.000 1.349 220 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658