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 1iu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILLTGFEP FGGDDKNPTM DIVEALSERI PEVVGEILPV SFKRAREKLL DATA SEQUENCE KVLDDVRPDI TINLGLAPGR THISVERVAV NMIDARIPDN DGEQPKDEPI DATA SEQUENCE VEGGPAAYFA TIPTREIVEE MKKNGIPAVL SYTAGTYLCN FAMYLTLHTS DATA SEQUENCE ATKGYPKIAG FIHVPYTPDQ VLEKKNTPSM SLDLEIKGVE IAIRVAQSAL DATA SEQUENCE HSSQLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 4.141 124.530 120.400 -0.018 0.000 2.221 2 K HA 0.782 5.102 4.320 -0.001 0.000 0.258 2 K C -1.604 174.981 176.600 -0.024 0.000 0.944 2 K CA -0.216 56.055 56.287 -0.026 0.000 0.823 2 K CB 1.299 33.780 32.500 -0.033 0.000 1.113 2 K HN 0.640 nan 8.250 nan 0.000 0.431 3 I N 4.872 125.425 120.570 -0.029 0.000 2.410 3 I HA 0.278 4.447 4.170 -0.001 0.000 0.286 3 I C -0.981 175.113 176.117 -0.039 0.000 1.009 3 I CA -1.269 60.012 61.300 -0.031 0.000 1.111 3 I CB 1.532 39.513 38.000 -0.032 0.000 1.262 3 I HN 0.354 nan 8.210 nan 0.000 0.443 4 L N 7.887 129.086 121.223 -0.041 0.000 2.276 4 L HA 0.520 4.860 4.340 -0.001 0.000 0.286 4 L C -1.128 175.701 176.870 -0.069 0.000 1.061 4 L CA -0.208 54.601 54.840 -0.051 0.000 0.807 4 L CB 1.205 43.238 42.059 -0.044 0.000 1.177 4 L HN 0.516 nan 8.230 nan 0.000 0.429 5 L N 5.485 126.660 121.223 -0.080 0.000 2.319 5 L HA 0.649 4.989 4.340 -0.001 0.000 0.281 5 L C -0.141 176.653 176.870 -0.126 0.000 1.005 5 L CA 0.092 54.871 54.840 -0.103 0.000 0.828 5 L CB 1.603 43.611 42.059 -0.085 0.000 1.227 5 L HN 0.845 nan 8.230 nan 0.000 0.415 6 T N 1.309 115.759 114.554 -0.173 0.000 2.925 6 T HA 0.961 5.310 4.350 -0.001 0.000 0.285 6 T C 0.049 174.592 174.700 -0.262 0.000 1.021 6 T CA -0.176 61.792 62.100 -0.220 0.000 1.042 6 T CB 1.828 70.541 68.868 -0.259 0.000 1.037 6 T HN 0.753 nan 8.240 nan 0.000 0.481 7 G N 0.203 108.833 108.800 -0.282 0.000 3.086 7 G HA2 0.747 4.707 3.960 -0.001 0.000 0.282 7 G HA3 0.747 4.707 3.960 -0.001 0.000 0.282 7 G C -1.885 172.802 174.900 -0.354 0.000 1.343 7 G CA -1.092 43.886 45.100 -0.204 0.000 0.895 7 G HN 0.650 nan 8.290 nan 0.000 0.557 8 F N -0.110 119.856 119.950 0.027 0.000 2.599 8 F HA 0.394 4.921 4.527 -0.000 0.000 0.311 8 F C 0.470 176.320 175.800 0.083 0.000 1.076 8 F CA -0.841 57.182 58.000 0.038 0.000 0.937 8 F CB 2.368 41.384 39.000 0.028 0.000 1.282 8 F HN 0.726 nan 8.300 nan 0.000 0.460 9 E N 1.785 122.177 120.200 0.319 0.000 2.376 9 E HA 0.415 4.764 4.350 -0.001 0.000 0.254 9 E C -2.758 174.035 176.600 0.321 0.000 1.213 9 E CA -1.889 54.653 56.400 0.237 0.000 0.945 9 E CB 0.165 29.968 29.700 0.172 0.000 1.057 9 E HN 0.117 nan 8.360 nan 0.000 0.479 10 P HA 0.105 nan 4.420 nan 0.000 0.269 10 P C -1.072 176.440 177.300 0.352 0.000 1.215 10 P CA 0.161 63.416 63.100 0.258 0.000 0.780 10 P CB 0.166 31.948 31.700 0.137 0.000 0.898 11 F N -2.589 117.414 119.950 0.089 0.000 2.817 11 F HA 0.627 5.153 4.527 -0.001 0.000 0.317 11 F C 0.658 176.503 175.800 0.074 0.000 1.168 11 F CA -0.649 57.401 58.000 0.082 0.000 0.911 11 F CB 0.141 39.199 39.000 0.096 0.000 1.337 11 F HN 0.519 nan 8.300 nan 0.000 0.464 12 G N 0.199 109.024 108.800 0.041 0.000 2.258 12 G HA2 0.253 4.213 3.960 -0.001 0.000 0.274 12 G HA3 0.253 4.213 3.960 -0.001 0.000 0.274 12 G C 1.329 176.160 174.900 -0.115 0.000 1.021 12 G CA 1.422 46.469 45.100 -0.087 0.000 0.798 12 G HN 2.800 nan 8.290 nan 0.000 0.507 13 G N -1.600 107.164 108.800 -0.061 0.000 2.213 13 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 13 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 13 G C 0.028 174.894 174.900 -0.056 0.000 0.991 13 G CA 0.512 45.585 45.100 -0.045 0.000 0.629 13 G HN 0.802 nan 8.290 nan 0.000 0.517 14 D N 1.027 121.369 120.400 -0.096 0.000 2.210 14 D HA 0.389 5.029 4.640 -0.001 0.000 0.249 14 D C 0.466 176.751 176.300 -0.024 0.000 1.078 14 D CA -0.456 53.508 54.000 -0.060 0.000 0.875 14 D CB 1.126 41.901 40.800 -0.042 0.000 1.175 14 D HN 0.118 nan 8.370 nan 0.000 0.440 15 D N 0.840 121.237 120.400 -0.005 0.000 2.347 15 D HA -0.041 4.598 4.640 -0.001 0.000 0.215 15 D C 0.696 177.019 176.300 0.039 0.000 0.976 15 D CA 0.901 54.911 54.000 0.017 0.000 0.884 15 D CB 0.847 41.651 40.800 0.008 0.000 0.915 15 D HN 0.351 nan 8.370 nan 0.000 0.526 16 K N 0.468 120.897 120.400 0.048 0.000 2.482 16 K HA 0.275 4.595 4.320 -0.001 0.000 0.257 16 K C -1.528 175.140 176.600 0.114 0.000 0.969 16 K CA -0.720 55.613 56.287 0.076 0.000 0.842 16 K CB 2.279 34.817 32.500 0.063 0.000 1.359 16 K HN -0.311 nan 8.250 nan 0.000 0.441 17 N N 3.478 122.262 118.700 0.139 0.000 2.540 17 N HA 0.240 4.980 4.740 -0.001 0.000 0.275 17 N C -2.091 173.509 175.510 0.150 0.000 1.053 17 N CA -2.035 51.127 53.050 0.186 0.000 0.876 17 N CB 1.899 40.544 38.487 0.264 0.000 1.284 17 N HN 0.415 nan 8.380 nan 0.000 0.518 18 P HA -0.121 nan 4.420 nan 0.000 0.223 18 P C 1.062 178.416 177.300 0.091 0.000 1.144 18 P CA 1.180 64.344 63.100 0.107 0.000 0.783 18 P CB 0.031 31.798 31.700 0.111 0.000 0.771 19 T N -3.771 110.850 114.554 0.112 0.000 2.881 19 T HA -0.092 4.257 4.350 -0.001 0.000 0.270 19 T C 1.968 176.696 174.700 0.047 0.000 1.068 19 T CA 0.886 63.032 62.100 0.076 0.000 1.131 19 T CB -0.964 67.965 68.868 0.102 0.000 0.871 19 T HN 0.036 nan 8.240 nan 0.000 0.479 20 M N 1.296 120.935 119.600 0.066 0.000 2.132 20 M HA -0.030 4.450 4.480 -0.001 0.000 0.263 20 M C 1.928 178.244 176.300 0.027 0.000 1.065 20 M CA 2.032 57.357 55.300 0.042 0.000 1.122 20 M CB -0.494 32.141 32.600 0.059 0.000 1.365 20 M HN 0.233 nan 8.290 nan 0.000 0.411 21 D N 0.685 121.107 120.400 0.036 0.000 2.144 21 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 21 D C 1.807 178.116 176.300 0.015 0.000 0.984 21 D CA 1.208 55.224 54.000 0.026 0.000 0.834 21 D CB -0.155 40.665 40.800 0.033 0.000 0.955 21 D HN 0.327 nan 8.370 nan 0.000 0.465 22 I N 0.170 120.749 120.570 0.015 0.000 2.202 22 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 22 I C 2.207 178.316 176.117 -0.013 0.000 1.091 22 I CA 0.640 61.941 61.300 0.001 0.000 1.368 22 I CB -0.258 37.741 38.000 -0.001 0.000 1.058 22 I HN -0.050 nan 8.210 nan 0.000 0.410 23 V N 0.895 120.797 119.914 -0.020 0.000 2.287 23 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 23 V C 2.522 178.601 176.094 -0.025 0.000 1.053 23 V CA 2.245 64.525 62.300 -0.034 0.000 1.027 23 V CB -0.680 31.116 31.823 -0.045 0.000 0.646 23 V HN 0.503 nan 8.190 nan 0.000 0.447 24 E N 0.146 120.337 120.200 -0.014 0.000 2.051 24 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 24 E C 2.250 178.843 176.600 -0.011 0.000 0.991 24 E CA 1.436 57.830 56.400 -0.011 0.000 0.799 24 E CB -0.235 29.463 29.700 -0.003 0.000 0.748 24 E HN 0.553 nan 8.360 nan 0.000 0.449 25 A N 1.147 123.962 122.820 -0.008 0.000 1.858 25 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 25 A C 2.235 179.812 177.584 -0.012 0.000 1.190 25 A CA 1.369 53.401 52.037 -0.007 0.000 0.617 25 A CB -0.717 18.281 19.000 -0.004 0.000 0.827 25 A HN 0.328 nan 8.150 nan 0.000 0.443 26 L N 0.432 121.645 121.223 -0.017 0.000 2.156 26 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 26 L C 2.927 179.782 176.870 -0.024 0.000 1.095 26 L CA 1.360 56.187 54.840 -0.021 0.000 0.770 26 L CB -0.446 41.597 42.059 -0.026 0.000 0.914 26 L HN 0.617 nan 8.230 nan 0.000 0.439 27 S N -1.102 114.583 115.700 -0.025 0.000 2.406 27 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 27 S C 1.769 176.356 174.600 -0.022 0.000 1.020 27 S CA 0.585 58.770 58.200 -0.026 0.000 0.965 27 S CB -0.166 63.017 63.200 -0.028 0.000 0.798 27 S HN 0.354 nan 8.310 nan 0.000 0.488 28 E N 2.043 122.232 120.200 -0.018 0.000 2.107 28 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 28 E C 2.395 178.986 176.600 -0.015 0.000 0.982 28 E CA 1.140 57.532 56.400 -0.015 0.000 0.809 28 E CB -0.168 29.525 29.700 -0.011 0.000 0.756 28 E HN 0.879 nan 8.360 nan 0.000 0.459 29 R N 0.047 120.538 120.500 -0.016 0.000 2.189 29 R HA 0.180 4.520 4.340 -0.001 0.000 0.203 29 R C 0.969 177.258 176.300 -0.018 0.000 1.012 29 R CA 0.345 56.436 56.100 -0.015 0.000 1.015 29 R CB 0.057 30.349 30.300 -0.014 0.000 0.938 29 R HN -0.044 nan 8.270 nan 0.000 0.472 30 I N 3.540 124.097 120.570 -0.021 0.000 2.371 30 I HA 0.242 4.411 4.170 -0.001 0.000 0.282 30 I C -1.680 174.422 176.117 -0.025 0.000 1.031 30 I CA -2.780 58.506 61.300 -0.024 0.000 1.180 30 I CB 2.068 40.052 38.000 -0.026 0.000 1.336 30 I HN -0.066 nan 8.210 nan 0.000 0.467 31 P HA -0.217 nan 4.420 nan 0.000 0.219 31 P C 0.888 178.172 177.300 -0.027 0.000 1.146 31 P CA 1.428 64.514 63.100 -0.024 0.000 0.808 31 P CB 0.141 31.827 31.700 -0.023 0.000 0.779 32 E N -0.047 120.136 120.200 -0.029 0.000 2.511 32 E HA 0.032 4.382 4.350 -0.001 0.000 0.196 32 E C 0.264 176.845 176.600 -0.031 0.000 1.066 32 E CA 0.134 56.516 56.400 -0.030 0.000 0.871 32 E CB -0.346 29.335 29.700 -0.032 0.000 0.863 32 E HN 0.082 nan 8.360 nan 0.000 0.520 33 V N 1.925 121.820 119.914 -0.032 0.000 2.439 33 V HA 0.172 4.292 4.120 -0.001 0.000 0.282 33 V C -0.069 176.003 176.094 -0.036 0.000 1.039 33 V CA -0.688 61.590 62.300 -0.035 0.000 0.913 33 V CB 1.748 33.549 31.823 -0.036 0.000 0.983 33 V HN 0.007 nan 8.190 nan 0.000 0.460 34 V N 4.318 124.208 119.914 -0.041 0.000 2.384 34 V HA 0.696 4.816 4.120 -0.001 0.000 0.287 34 V C 0.623 176.688 176.094 -0.049 0.000 1.020 34 V CA -0.320 61.955 62.300 -0.042 0.000 0.850 34 V CB 1.650 33.448 31.823 -0.042 0.000 0.987 34 V HN 0.956 nan 8.190 nan 0.000 0.436 35 G N 3.113 111.885 108.800 -0.048 0.000 2.371 35 G HA2 0.688 4.648 3.960 -0.001 0.000 0.326 35 G HA3 0.688 4.648 3.960 -0.001 0.000 0.326 35 G C -1.022 173.841 174.900 -0.060 0.000 1.127 35 G CA -0.302 44.764 45.100 -0.057 0.000 0.885 35 G HN 0.663 nan 8.290 nan 0.000 0.477 36 E N 1.167 121.319 120.200 -0.081 0.000 2.291 36 E HA 0.399 4.749 4.350 -0.001 0.000 0.276 36 E C -1.064 175.463 176.600 -0.123 0.000 0.896 36 E CA -0.690 55.658 56.400 -0.087 0.000 0.774 36 E CB 1.260 30.907 29.700 -0.088 0.000 1.227 36 E HN 0.206 nan 8.360 nan 0.000 0.413 37 I N 5.477 125.986 120.570 -0.102 0.000 2.321 37 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 37 I C -0.104 175.927 176.117 -0.143 0.000 0.998 37 I CA -0.600 60.627 61.300 -0.121 0.000 1.227 37 I CB 0.592 38.564 38.000 -0.046 0.000 1.368 37 I HN 0.631 nan 8.210 nan 0.000 0.466 38 L N 8.203 129.254 121.223 -0.287 0.000 2.357 38 L HA 0.466 4.806 4.340 -0.001 0.000 0.273 38 L C -2.064 174.793 176.870 -0.022 0.000 1.080 38 L CA -1.684 53.006 54.840 -0.249 0.000 0.803 38 L CB 1.160 42.892 42.059 -0.546 0.000 1.174 38 L HN 0.344 nan 8.230 nan 0.000 0.443 39 P HA 0.068 nan 4.420 nan 0.000 0.277 39 P C -0.497 176.895 177.300 0.152 0.000 1.240 39 P CA -0.354 62.810 63.100 0.106 0.000 0.798 39 P CB 1.482 33.214 31.700 0.053 0.000 0.979 40 V N 1.853 121.807 119.914 0.066 0.000 2.071 40 V HA 0.191 4.311 4.120 -0.001 0.000 0.254 40 V C 0.828 176.761 176.094 -0.269 0.000 1.456 40 V CA 0.653 62.840 62.300 -0.188 0.000 1.383 40 V CB -0.951 30.732 31.823 -0.233 0.000 1.433 40 V HN 0.691 nan 8.190 nan 0.000 0.499 41 S N 2.014 117.547 115.700 -0.278 0.000 2.668 41 S HA 0.514 4.984 4.470 -0.001 0.000 0.277 41 S C 0.366 174.788 174.600 -0.298 0.000 1.170 41 S CA -0.537 57.517 58.200 -0.242 0.000 0.994 41 S CB 0.935 64.099 63.200 -0.060 0.000 1.051 41 S HN 0.299 nan 8.310 nan 0.000 0.484 42 F N 3.421 123.188 119.950 -0.306 0.000 2.095 42 F HA -0.043 4.483 4.527 -0.000 0.000 0.298 42 F C 2.218 177.937 175.800 -0.136 0.000 1.104 42 F CA 1.352 59.046 58.000 -0.510 0.000 1.232 42 F CB -0.178 38.413 39.000 -0.681 0.000 0.987 42 F HN 0.468 nan 8.300 nan 0.000 0.475 43 K N 0.379 120.850 120.400 0.119 0.000 2.002 43 K HA -0.102 4.218 4.320 -0.001 0.000 0.209 43 K C 1.967 178.642 176.600 0.126 0.000 1.048 43 K CA 1.429 57.792 56.287 0.127 0.000 0.930 43 K CB -0.474 32.075 32.500 0.082 0.000 0.714 43 K HN 0.117 nan 8.250 nan 0.000 0.438 44 R N 0.032 120.582 120.500 0.083 0.000 2.115 44 R HA 0.079 4.419 4.340 -0.001 0.000 0.226 44 R C 2.269 178.626 176.300 0.095 0.000 1.100 44 R CA 1.028 57.172 56.100 0.074 0.000 0.980 44 R CB -0.315 30.012 30.300 0.045 0.000 0.875 44 R HN 0.202 nan 8.270 nan 0.000 0.445 45 A N 1.355 124.251 122.820 0.127 0.000 1.898 45 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 45 A C 2.141 179.858 177.584 0.222 0.000 1.181 45 A CA 1.021 53.162 52.037 0.174 0.000 0.620 45 A CB -0.411 18.741 19.000 0.253 0.000 0.819 45 A HN 0.187 nan 8.150 nan 0.000 0.442 46 R N 0.085 120.796 120.500 0.351 0.000 2.083 46 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 46 R C 2.003 178.378 176.300 0.126 0.000 1.137 46 R CA 1.933 58.186 56.100 0.255 0.000 0.951 46 R CB -0.306 30.213 30.300 0.365 0.000 0.851 46 R HN 0.706 nan 8.270 nan 0.000 0.434 47 E N 0.133 120.406 120.200 0.121 0.000 2.051 47 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 47 E C 2.085 178.717 176.600 0.053 0.000 0.991 47 E CA 1.057 57.503 56.400 0.077 0.000 0.799 47 E CB 0.023 29.765 29.700 0.069 0.000 0.748 47 E HN 0.190 nan 8.360 nan 0.000 0.449 48 K N 0.809 121.238 120.400 0.049 0.000 2.026 48 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 48 K C 2.259 178.863 176.600 0.007 0.000 1.048 48 K CA 0.671 56.970 56.287 0.020 0.000 0.929 48 K CB -0.644 31.861 32.500 0.009 0.000 0.713 48 K HN 0.102 nan 8.250 nan 0.000 0.439 49 L N 1.393 122.622 121.223 0.010 0.000 2.017 49 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 49 L C 2.100 178.975 176.870 0.008 0.000 1.073 49 L CA 1.454 56.288 54.840 -0.010 0.000 0.745 49 L CB -0.543 41.508 42.059 -0.014 0.000 0.894 49 L HN 0.069 nan 8.230 nan 0.000 0.432 50 L N -0.607 120.630 121.223 0.022 0.000 2.141 50 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 50 L C 2.602 179.505 176.870 0.054 0.000 1.094 50 L CA 1.449 56.312 54.840 0.040 0.000 0.763 50 L CB -0.622 41.461 42.059 0.041 0.000 0.908 50 L HN 0.363 nan 8.230 nan 0.000 0.437 51 K N 0.399 120.820 120.400 0.036 0.000 2.001 51 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 51 K C 2.021 178.629 176.600 0.013 0.000 1.048 51 K CA 1.316 57.618 56.287 0.026 0.000 0.932 51 K CB 0.053 32.563 32.500 0.017 0.000 0.715 51 K HN 0.048 nan 8.250 nan 0.000 0.437 52 V N 1.986 121.902 119.914 0.003 0.000 2.343 52 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 52 V C 2.358 178.450 176.094 -0.003 0.000 1.051 52 V CA 1.545 63.838 62.300 -0.012 0.000 1.036 52 V CB -0.432 31.375 31.823 -0.026 0.000 0.654 52 V HN 0.324 nan 8.190 nan 0.000 0.451 53 L N 0.154 121.402 121.223 0.041 0.000 2.046 53 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 53 L C 2.409 179.329 176.870 0.083 0.000 1.077 53 L CA 2.157 57.067 54.840 0.117 0.000 0.747 53 L CB -0.603 41.574 42.059 0.196 0.000 0.896 53 L HN 0.418 nan 8.230 nan 0.000 0.432 54 D N -0.281 120.167 120.400 0.081 0.000 2.117 54 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 54 D C 1.752 177.954 176.300 -0.164 0.000 0.982 54 D CA 1.190 55.157 54.000 -0.055 0.000 0.828 54 D CB 0.113 40.946 40.800 0.055 0.000 0.967 54 D HN 0.192 nan 8.370 nan 0.000 0.464 55 D N -0.536 119.811 120.400 -0.089 0.000 2.123 55 D HA -0.075 4.565 4.640 -0.001 0.000 0.200 55 D C 2.155 178.387 176.300 -0.112 0.000 0.976 55 D CA 0.651 54.598 54.000 -0.089 0.000 0.831 55 D CB 0.046 40.815 40.800 -0.052 0.000 0.974 55 D HN 0.184 nan 8.370 nan 0.000 0.469 56 V N 0.689 120.538 119.914 -0.109 0.000 2.725 56 V HA -0.025 4.095 4.120 -0.001 0.000 0.247 56 V C 0.530 176.535 176.094 -0.148 0.000 1.058 56 V CA 0.145 62.383 62.300 -0.103 0.000 1.080 56 V CB -0.285 31.498 31.823 -0.067 0.000 0.713 56 V HN 0.154 nan 8.190 nan 0.000 0.465 57 R N -0.931 119.425 120.500 -0.241 0.000 3.264 57 R HA -0.130 4.210 4.340 -0.001 0.000 0.251 57 R C -2.296 173.929 176.300 -0.125 0.000 0.971 57 R CA 0.471 56.360 56.100 -0.352 0.000 0.658 57 R CB -2.674 27.386 30.300 -0.399 0.000 1.095 57 R HN 0.454 nan 8.270 nan 0.000 0.443 58 P HA 0.046 nan 4.420 nan 0.000 0.269 58 P C 0.326 177.636 177.300 0.017 0.000 1.215 58 P CA -0.118 62.975 63.100 -0.011 0.000 0.780 58 P CB 0.732 32.429 31.700 -0.004 0.000 0.898 59 D N 0.754 121.157 120.400 0.005 0.000 2.213 59 D HA 0.114 4.753 4.640 -0.001 0.000 0.205 59 D C 0.761 177.068 176.300 0.011 0.000 0.961 59 D CA 1.216 55.224 54.000 0.014 0.000 0.853 59 D CB 0.436 41.242 40.800 0.009 0.000 0.967 59 D HN 0.369 nan 8.370 nan 0.000 0.496 60 I N 0.133 120.703 120.570 0.000 0.000 2.686 60 I HA 0.183 4.352 4.170 -0.001 0.000 0.295 60 I C -0.740 175.366 176.117 -0.018 0.000 1.114 60 I CA -0.336 60.959 61.300 -0.008 0.000 1.038 60 I CB 2.725 40.719 38.000 -0.011 0.000 1.238 60 I HN -0.366 nan 8.210 nan 0.000 0.420 61 T N 6.349 120.888 114.554 -0.025 0.000 2.879 61 T HA 0.617 4.966 4.350 -0.001 0.000 0.290 61 T C -0.512 174.156 174.700 -0.053 0.000 0.993 61 T CA -0.331 61.745 62.100 -0.039 0.000 0.975 61 T CB 1.428 70.276 68.868 -0.034 0.000 0.981 61 T HN 0.268 nan 8.240 nan 0.000 0.439 62 I N 3.688 124.209 120.570 -0.082 0.000 2.439 62 I HA 0.335 4.505 4.170 -0.001 0.000 0.285 62 I C -0.383 175.615 176.117 -0.199 0.000 1.021 62 I CA -0.856 60.374 61.300 -0.116 0.000 1.091 62 I CB 1.584 39.521 38.000 -0.106 0.000 1.242 62 I HN 0.567 nan 8.210 nan 0.000 0.439 63 N N 7.029 125.562 118.700 -0.277 0.000 2.499 63 N HA 0.594 5.333 4.740 -0.001 0.000 0.281 63 N C -1.069 173.847 175.510 -0.989 0.000 1.098 63 N CA -0.470 52.299 53.050 -0.468 0.000 0.979 63 N CB 1.376 39.725 38.487 -0.230 0.000 1.121 63 N HN 0.381 nan 8.380 nan 0.000 0.466 64 L N 0.821 121.598 121.223 -0.743 0.000 2.334 64 L HA 0.818 5.157 4.340 -0.001 0.000 0.273 64 L C 0.568 177.232 176.870 -0.343 0.000 1.013 64 L CA -0.874 53.580 54.840 -0.644 0.000 0.816 64 L CB 1.923 43.827 42.059 -0.258 0.000 1.278 64 L HN 0.626 nan 8.230 nan 0.000 0.431 65 G N 1.286 110.030 108.800 -0.093 0.000 2.704 65 G HA2 0.553 4.513 3.960 -0.001 0.000 0.293 65 G HA3 0.553 4.513 3.960 -0.001 0.000 0.293 65 G C -2.204 172.957 174.900 0.435 0.000 1.421 65 G CA -0.599 44.746 45.100 0.409 0.000 0.870 65 G HN 0.361 nan 8.290 nan 0.000 0.492 66 L N 1.082 122.577 121.223 0.454 0.000 2.289 66 L HA 0.821 5.160 4.340 -0.001 0.000 0.285 66 L C 0.359 177.416 176.870 0.312 0.000 1.049 66 L CA -0.619 54.415 54.840 0.325 0.000 0.804 66 L CB 1.493 43.707 42.059 0.258 0.000 1.195 66 L HN 0.793 nan 8.230 nan 0.000 0.428 67 A N 6.282 129.167 122.820 0.108 0.000 2.644 67 A HA 0.657 4.976 4.320 -0.001 0.000 0.343 67 A C -2.511 174.928 177.584 -0.242 0.000 1.324 67 A CA -1.464 50.510 52.037 -0.104 0.000 0.846 67 A CB -0.398 18.472 19.000 -0.217 0.000 1.128 67 A HN 0.635 nan 8.150 nan 0.000 0.484 68 P HA 0.223 nan 4.420 nan 0.000 0.260 68 P C 1.220 178.366 177.300 -0.256 0.000 1.185 68 P CA 2.178 64.855 63.100 -0.705 0.000 0.763 68 P CB 0.706 32.087 31.700 -0.531 0.000 0.776 69 G N 2.676 111.408 108.800 -0.113 0.000 2.234 69 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.235 69 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.235 69 G C 0.344 175.259 174.900 0.025 0.000 0.997 69 G CA -0.512 44.607 45.100 0.031 0.000 0.623 69 G HN 0.519 nan 8.290 nan 0.000 0.514 70 R N 0.654 121.148 120.500 -0.010 0.000 2.539 70 R HA 0.464 4.804 4.340 -0.001 0.000 0.275 70 R C 1.903 178.257 176.300 0.091 0.000 1.077 70 R CA 0.602 56.721 56.100 0.032 0.000 1.097 70 R CB 0.598 30.906 30.300 0.014 0.000 1.018 70 R HN 0.402 nan 8.270 nan 0.000 0.483 71 T N -2.248 112.397 114.554 0.151 0.000 3.040 71 T HA 0.071 4.421 4.350 -0.001 0.000 0.252 71 T C 0.398 175.261 174.700 0.271 0.000 1.064 71 T CA 0.414 62.649 62.100 0.225 0.000 1.110 71 T CB 0.075 69.126 68.868 0.306 0.000 0.921 71 T HN 0.502 nan 8.240 nan 0.000 0.480 72 H N -0.386 118.709 119.070 0.042 0.000 2.797 72 H HA 0.626 5.182 4.556 -0.001 0.000 0.362 72 H C -0.311 175.051 175.328 0.057 0.000 1.183 72 H CA -1.763 54.312 56.048 0.045 0.000 1.197 72 H CB 0.905 30.692 29.762 0.042 0.000 1.835 72 H HN 0.106 nan 8.280 nan 0.000 0.567 73 I N 1.104 121.777 120.570 0.171 0.000 2.588 73 I HA 0.074 4.244 4.170 -0.001 0.000 0.283 73 I C -0.098 176.113 176.117 0.156 0.000 1.119 73 I CA 0.304 61.687 61.300 0.137 0.000 1.419 73 I CB 0.538 38.593 38.000 0.091 0.000 1.394 73 I HN 0.377 nan 8.210 nan 0.000 0.562 74 S N 5.561 121.364 115.700 0.171 0.000 2.456 74 S HA 0.384 4.854 4.470 -0.001 0.000 0.316 74 S C -0.311 174.386 174.600 0.163 0.000 1.089 74 S CA -0.646 57.652 58.200 0.162 0.000 1.101 74 S CB 1.582 64.895 63.200 0.188 0.000 0.995 74 S HN 0.303 nan 8.310 nan 0.000 0.468 75 V N 4.543 124.515 119.914 0.096 0.000 2.318 75 V HA 0.237 4.357 4.120 -0.001 0.000 0.271 75 V C 0.226 176.347 176.094 0.044 0.000 1.030 75 V CA -0.723 61.621 62.300 0.074 0.000 0.844 75 V CB 0.637 32.480 31.823 0.033 0.000 1.015 75 V HN 0.731 nan 8.190 nan 0.000 0.460 76 E N 4.425 124.694 120.200 0.115 0.000 2.360 76 E HA 0.239 4.588 4.350 -0.001 0.000 0.269 76 E C 0.537 177.149 176.600 0.020 0.000 1.022 76 E CA -0.067 56.380 56.400 0.078 0.000 0.887 76 E CB 1.449 31.253 29.700 0.173 0.000 0.990 76 E HN 0.477 nan 8.360 nan 0.000 0.426 77 R N 0.554 121.010 120.500 -0.072 0.000 2.344 77 R HA 0.191 4.531 4.340 -0.001 0.000 0.209 77 R C -0.100 176.339 176.300 0.232 0.000 0.886 77 R CA 0.164 56.255 56.100 -0.017 0.000 1.040 77 R CB 0.924 31.059 30.300 -0.274 0.000 1.114 77 R HN 0.172 nan 8.270 nan 0.000 0.547 78 V N 1.012 121.054 119.914 0.214 0.000 2.531 78 V HA 0.568 4.688 4.120 -0.001 0.000 0.301 78 V C -0.745 175.468 176.094 0.198 0.000 1.034 78 V CA -1.065 61.406 62.300 0.285 0.000 0.865 78 V CB 1.630 33.650 31.823 0.327 0.000 0.995 78 V HN 0.107 nan 8.190 nan 0.000 0.424 79 A N 4.523 127.473 122.820 0.217 0.000 2.303 79 A HA 0.883 5.202 4.320 -0.001 0.000 0.320 79 A C -0.396 177.377 177.584 0.315 0.000 1.192 79 A CA -0.584 51.607 52.037 0.256 0.000 0.821 79 A CB 1.476 20.660 19.000 0.306 0.000 1.188 79 A HN 1.378 nan 8.150 nan 0.000 0.492 80 V N 0.712 120.753 119.914 0.212 0.000 2.630 80 V HA 0.526 4.646 4.120 -0.001 0.000 0.305 80 V C 0.203 176.212 176.094 -0.141 0.000 1.046 80 V CA -0.960 61.395 62.300 0.093 0.000 0.934 80 V CB 1.687 33.528 31.823 0.031 0.000 1.003 80 V HN 0.762 nan 8.190 nan 0.000 0.451 81 N N 3.506 122.015 118.700 -0.318 0.000 3.193 81 N HA 0.348 5.088 4.740 -0.001 0.000 0.312 81 N C -0.601 174.701 175.510 -0.346 0.000 1.261 81 N CA 0.054 52.681 53.050 -0.704 0.000 1.208 81 N CB -0.576 37.618 38.487 -0.489 0.000 1.471 81 N HN 0.887 nan 8.380 nan 0.000 0.548 82 M N 1.573 121.028 119.600 -0.242 0.000 2.365 82 M HA 0.494 4.973 4.480 -0.001 0.000 0.287 82 M C -2.064 174.195 176.300 -0.067 0.000 1.154 82 M CA -0.432 54.791 55.300 -0.128 0.000 0.941 82 M CB 1.514 34.065 32.600 -0.082 0.000 1.704 82 M HN 0.016 nan 8.290 nan 0.000 0.479 83 I N 3.536 124.047 120.570 -0.099 0.000 2.382 83 I HA 0.430 4.599 4.170 -0.001 0.000 0.286 83 I C -1.018 175.010 176.117 -0.148 0.000 1.002 83 I CA -0.374 60.834 61.300 -0.153 0.000 1.135 83 I CB 1.590 39.363 38.000 -0.379 0.000 1.288 83 I HN 0.623 nan 8.210 nan 0.000 0.448 84 D N 6.333 126.693 120.400 -0.066 0.000 2.429 84 D HA 0.325 4.965 4.640 -0.001 0.000 0.255 84 D C -0.473 175.850 176.300 0.037 0.000 1.257 84 D CA -0.273 53.705 54.000 -0.037 0.000 0.890 84 D CB 1.321 42.110 40.800 -0.020 0.000 1.267 84 D HN 0.534 nan 8.370 nan 0.000 0.521 85 A N 3.313 126.162 122.820 0.048 0.000 2.395 85 A HA 0.266 4.586 4.320 -0.001 0.000 0.286 85 A C 1.282 178.915 177.584 0.082 0.000 1.193 85 A CA -0.223 51.937 52.037 0.205 0.000 0.852 85 A CB 0.204 19.387 19.000 0.304 0.000 1.118 85 A HN 0.559 nan 8.150 nan 0.000 0.524 86 R N 1.501 122.009 120.500 0.014 0.000 2.276 86 R HA 0.136 4.476 4.340 -0.001 0.000 0.203 86 R C 0.379 176.652 176.300 -0.046 0.000 1.017 86 R CA 0.990 57.070 56.100 -0.034 0.000 1.010 86 R CB -0.401 29.861 30.300 -0.063 0.000 0.900 86 R HN 0.887 nan 8.270 nan 0.000 0.469 87 I N -4.256 116.283 120.570 -0.052 0.000 3.006 87 I HA 0.541 4.710 4.170 -0.001 0.000 0.306 87 I C -3.051 173.144 176.117 0.131 0.000 1.250 87 I CA -3.326 57.965 61.300 -0.014 0.000 0.996 87 I CB 2.590 40.536 38.000 -0.090 0.000 1.261 87 I HN -0.347 nan 8.210 nan 0.000 0.442 88 P HA 0.195 nan 4.420 nan 0.000 0.274 88 P C -1.403 176.080 177.300 0.305 0.000 1.246 88 P CA -0.010 63.214 63.100 0.207 0.000 0.795 88 P CB 0.439 32.213 31.700 0.124 0.000 1.006 89 D N -0.140 120.412 120.400 0.253 0.000 2.478 89 D HA 0.066 4.706 4.640 -0.001 0.000 0.269 89 D C 0.642 177.004 176.300 0.103 0.000 1.232 89 D CA -0.319 53.754 54.000 0.122 0.000 1.059 89 D CB -0.294 40.424 40.800 -0.137 0.000 1.104 89 D HN 0.099 nan 8.370 nan 0.000 0.566 90 N N -0.489 118.245 118.700 0.056 0.000 2.585 90 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 90 N C 0.038 175.582 175.510 0.057 0.000 1.102 90 N CA 0.565 53.660 53.050 0.076 0.000 0.920 90 N CB -0.098 38.435 38.487 0.076 0.000 0.963 90 N HN 0.402 nan 8.380 nan 0.000 0.447 91 D N -1.075 119.352 120.400 0.045 0.000 2.349 91 D HA 0.177 4.816 4.640 -0.001 0.000 0.214 91 D C 1.337 177.668 176.300 0.052 0.000 1.063 91 D CA 0.291 54.317 54.000 0.044 0.000 0.847 91 D CB 0.367 41.189 40.800 0.036 0.000 0.933 91 D HN 0.282 nan 8.370 nan 0.000 0.513 92 G N 0.774 109.614 108.800 0.066 0.000 2.195 92 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.246 92 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.246 92 G C 0.240 175.182 174.900 0.070 0.000 0.984 92 G CA -0.251 44.888 45.100 0.065 0.000 0.633 92 G HN 0.196 nan 8.290 nan 0.000 0.525 93 E N 0.345 120.593 120.200 0.081 0.000 2.354 93 E HA 0.411 4.761 4.350 -0.001 0.000 0.269 93 E C 0.372 177.038 176.600 0.110 0.000 1.036 93 E CA 0.022 56.468 56.400 0.076 0.000 0.876 93 E CB 1.211 30.957 29.700 0.078 0.000 1.009 93 E HN 0.522 nan 8.360 nan 0.000 0.416 94 Q N 2.542 122.371 119.800 0.048 0.000 3.394 94 Q HA 0.209 4.549 4.340 -0.001 0.000 0.285 94 Q C -2.396 173.570 176.000 -0.057 0.000 0.866 94 Q CA -1.491 54.341 55.803 0.049 0.000 0.844 94 Q CB 1.036 29.808 28.738 0.058 0.000 1.472 94 Q HN 0.276 nan 8.270 nan 0.000 0.401 95 P HA 0.102 nan 4.420 nan 0.000 0.269 95 P C -0.968 176.197 177.300 -0.226 0.000 1.209 95 P CA 0.061 63.007 63.100 -0.257 0.000 0.776 95 P CB 1.071 32.502 31.700 -0.448 0.000 0.876 96 K N 1.313 121.618 120.400 -0.157 0.000 2.498 96 K HA 0.211 4.531 4.320 -0.001 0.000 0.254 96 K C -0.869 175.669 176.600 -0.104 0.000 0.933 96 K CA -0.717 55.500 56.287 -0.116 0.000 0.806 96 K CB 1.378 33.836 32.500 -0.070 0.000 1.301 96 K HN 0.288 nan 8.250 nan 0.000 0.432 97 D N 1.942 122.286 120.400 -0.093 0.000 2.699 97 D HA -0.148 4.492 4.640 -0.001 0.000 0.239 97 D C -0.727 175.520 176.300 -0.089 0.000 1.136 97 D CA 1.370 55.323 54.000 -0.079 0.000 0.668 97 D CB -0.488 40.277 40.800 -0.060 0.000 1.060 97 D HN 0.413 nan 8.370 nan 0.000 0.429 98 E N -0.012 120.120 120.200 -0.114 0.000 2.222 98 E HA 0.412 4.762 4.350 -0.001 0.000 0.267 98 E C -2.277 174.255 176.600 -0.113 0.000 0.884 98 E CA -1.678 54.655 56.400 -0.112 0.000 0.764 98 E CB 2.292 31.907 29.700 -0.142 0.000 1.169 98 E HN 0.039 nan 8.360 nan 0.000 0.413 99 P HA 0.290 nan 4.420 nan 0.000 0.276 99 P C 0.657 177.895 177.300 -0.103 0.000 1.244 99 P CA -0.276 62.750 63.100 -0.123 0.000 0.801 99 P CB 1.331 32.969 31.700 -0.105 0.000 1.006 100 I N 0.239 120.703 120.570 -0.177 0.000 2.480 100 I HA -0.021 4.148 4.170 -0.001 0.000 0.251 100 I C 0.631 176.707 176.117 -0.069 0.000 1.124 100 I CA 1.124 62.378 61.300 -0.076 0.000 1.444 100 I CB 0.152 38.001 38.000 -0.252 0.000 1.098 100 I HN 0.040 nan 8.210 nan 0.000 0.428 101 V N 1.942 121.776 119.914 -0.134 0.000 2.488 101 V HA 0.212 4.332 4.120 -0.001 0.000 0.293 101 V C -0.322 175.733 176.094 -0.066 0.000 1.027 101 V CA -0.885 61.363 62.300 -0.086 0.000 0.862 101 V CB 1.736 33.444 31.823 -0.192 0.000 1.008 101 V HN 0.074 nan 8.190 nan 0.000 0.428 102 E N 2.993 123.173 120.200 -0.033 0.000 2.493 102 E HA 0.246 4.596 4.350 -0.001 0.000 0.255 102 E C 1.313 177.909 176.600 -0.006 0.000 0.999 102 E CA 1.264 57.651 56.400 -0.022 0.000 0.934 102 E CB 0.910 30.606 29.700 -0.008 0.000 0.940 102 E HN 1.129 nan 8.360 nan 0.000 0.473 103 G N 2.917 111.711 108.800 -0.010 0.000 2.179 103 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 103 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 103 G C 0.703 175.617 174.900 0.023 0.000 0.977 103 G CA 0.096 45.200 45.100 0.007 0.000 0.641 103 G HN 0.765 nan 8.290 nan 0.000 0.533 104 G N 0.660 109.473 108.800 0.022 0.000 2.572 104 G HA2 0.604 4.564 3.960 -0.001 0.000 0.261 104 G HA3 0.604 4.564 3.960 -0.001 0.000 0.261 104 G C -1.188 173.729 174.900 0.027 0.000 1.197 104 G CA -0.196 44.946 45.100 0.070 0.000 0.870 104 G HN 0.338 nan 8.290 nan 0.000 0.548 105 P HA 0.136 nan 4.420 nan 0.000 0.269 105 P C 0.813 178.055 177.300 -0.096 0.000 1.215 105 P CA 0.309 63.312 63.100 -0.163 0.000 0.780 105 P CB 1.154 32.609 31.700 -0.408 0.000 0.898 106 A N 2.118 124.874 122.820 -0.107 0.000 1.978 106 A HA 0.154 4.474 4.320 -0.001 0.000 0.220 106 A C 1.141 178.699 177.584 -0.042 0.000 1.170 106 A CA 1.941 53.931 52.037 -0.079 0.000 0.636 106 A CB -0.786 18.165 19.000 -0.082 0.000 0.810 106 A HN 0.851 nan 8.150 nan 0.000 0.448 107 A N -3.118 119.631 122.820 -0.119 0.000 2.610 107 A HA 0.676 4.996 4.320 -0.001 0.000 0.291 107 A C -1.521 175.868 177.584 -0.325 0.000 1.086 107 A CA -0.522 51.467 52.037 -0.080 0.000 0.677 107 A CB 0.615 19.541 19.000 -0.124 0.000 1.278 107 A HN 0.307 nan 8.150 nan 0.000 0.414 108 Y N -0.608 119.638 120.300 -0.090 0.000 2.442 108 Y HA 0.572 5.121 4.550 -0.001 0.000 0.344 108 Y C -0.506 175.355 175.900 -0.066 0.000 0.976 108 Y CA -0.318 57.691 58.100 -0.151 0.000 1.040 108 Y CB 2.150 40.500 38.460 -0.183 0.000 1.228 108 Y HN 0.634 nan 8.280 nan 0.000 0.451 109 F N 2.105 122.176 119.950 0.201 0.000 2.384 109 F HA 0.549 5.075 4.527 -0.000 0.000 0.338 109 F C 0.740 176.601 175.800 0.102 0.000 1.103 109 F CA -1.052 57.029 58.000 0.134 0.000 1.157 109 F CB 0.941 40.006 39.000 0.108 0.000 1.167 109 F HN 0.545 nan 8.300 nan 0.000 0.529 110 A N 1.426 124.421 122.820 0.292 0.000 2.498 110 A HA 0.234 4.554 4.320 -0.001 0.000 0.239 110 A C 0.910 178.565 177.584 0.118 0.000 1.068 110 A CA 0.128 52.257 52.037 0.153 0.000 0.766 110 A CB -0.000 19.066 19.000 0.111 0.000 1.003 110 A HN 0.903 nan 8.150 nan 0.000 0.497 111 T N 0.031 114.627 114.554 0.069 0.000 3.040 111 T HA 0.268 4.618 4.350 -0.001 0.000 0.250 111 T C 0.730 175.446 174.700 0.026 0.000 1.058 111 T CA 0.483 62.612 62.100 0.049 0.000 0.988 111 T CB -0.864 68.022 68.868 0.029 0.000 0.993 111 T HN 0.660 nan 8.240 nan 0.000 0.519 112 I N 0.046 120.629 120.570 0.022 0.000 2.945 112 I HA 0.402 4.572 4.170 -0.001 0.000 0.292 112 I C -2.281 173.843 176.117 0.011 0.000 1.093 112 I CA -2.702 58.605 61.300 0.012 0.000 1.336 112 I CB 0.083 38.087 38.000 0.007 0.000 1.435 112 I HN -0.232 nan 8.210 nan 0.000 0.593 113 P HA 0.024 nan 4.420 nan 0.000 0.249 113 P C 0.877 178.177 177.300 0.000 0.000 1.737 113 P CA -0.145 62.957 63.100 0.003 0.000 1.128 113 P CB -0.055 31.648 31.700 0.006 0.000 1.942 114 T N 0.730 115.281 114.554 -0.005 0.000 2.665 114 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 114 T C 1.888 176.582 174.700 -0.009 0.000 1.035 114 T CA 1.021 63.115 62.100 -0.010 0.000 1.151 114 T CB -0.500 68.350 68.868 -0.029 0.000 0.862 114 T HN 0.210 nan 8.240 nan 0.000 0.438 115 R N 1.133 121.627 120.500 -0.011 0.000 2.075 115 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 115 R C 2.464 178.768 176.300 0.007 0.000 1.126 115 R CA 1.582 57.682 56.100 -0.000 0.000 0.963 115 R CB -0.186 30.115 30.300 0.002 0.000 0.858 115 R HN 0.437 nan 8.270 nan 0.000 0.435 116 E N 0.525 120.728 120.200 0.005 0.000 2.110 116 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 116 E C 1.842 178.448 176.600 0.010 0.000 0.988 116 E CA 1.394 57.798 56.400 0.008 0.000 0.804 116 E CB -0.139 29.565 29.700 0.007 0.000 0.745 116 E HN 0.407 nan 8.360 nan 0.000 0.458 117 I N -0.126 120.449 120.570 0.009 0.000 2.226 117 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 117 I C 2.055 178.181 176.117 0.016 0.000 1.100 117 I CA 0.722 62.028 61.300 0.010 0.000 1.374 117 I CB -0.189 37.815 38.000 0.008 0.000 1.057 117 I HN 0.014 nan 8.210 nan 0.000 0.413 118 V N 0.609 120.534 119.914 0.019 0.000 2.295 118 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 118 V C 2.486 178.598 176.094 0.031 0.000 1.049 118 V CA 1.729 64.047 62.300 0.029 0.000 1.024 118 V CB -0.596 31.245 31.823 0.030 0.000 0.648 118 V HN 0.395 nan 8.190 nan 0.000 0.447 119 E N -0.212 120.003 120.200 0.025 0.000 2.153 119 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 119 E C 2.180 178.792 176.600 0.021 0.000 0.988 119 E CA 1.145 57.559 56.400 0.024 0.000 0.811 119 E CB -0.176 29.536 29.700 0.020 0.000 0.746 119 E HN 0.617 nan 8.360 nan 0.000 0.466 120 E N 0.453 120.663 120.200 0.017 0.000 2.106 120 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 120 E C 2.030 178.638 176.600 0.014 0.000 0.984 120 E CA 0.837 57.245 56.400 0.014 0.000 0.806 120 E CB -0.082 29.624 29.700 0.010 0.000 0.750 120 E HN 0.189 nan 8.360 nan 0.000 0.458 121 M N -0.141 119.470 119.600 0.018 0.000 2.099 121 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 121 M C 2.075 178.387 176.300 0.020 0.000 1.067 121 M CA 1.574 56.886 55.300 0.019 0.000 1.124 121 M CB -0.159 32.457 32.600 0.026 0.000 1.353 121 M HN -0.043 nan 8.290 nan 0.000 0.410 122 K N 0.374 120.790 120.400 0.028 0.000 2.097 122 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 122 K C 1.843 178.455 176.600 0.020 0.000 1.049 122 K CA 1.271 57.575 56.287 0.029 0.000 0.933 122 K CB -0.148 32.376 32.500 0.040 0.000 0.717 122 K HN 0.267 nan 8.250 nan 0.000 0.442 123 K N 0.581 120.991 120.400 0.017 0.000 2.280 123 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 123 K C 1.103 177.709 176.600 0.010 0.000 1.047 123 K CA 0.818 57.113 56.287 0.013 0.000 0.942 123 K CB 0.032 32.539 32.500 0.012 0.000 0.739 123 K HN 0.163 nan 8.250 nan 0.000 0.457 124 N N -0.109 118.597 118.700 0.009 0.000 2.251 124 N HA 0.026 4.766 4.740 -0.001 0.000 0.217 124 N C 0.340 175.851 175.510 0.003 0.000 1.124 124 N CA 0.629 53.682 53.050 0.005 0.000 0.843 124 N CB 1.347 39.836 38.487 0.004 0.000 1.024 124 N HN 0.308 nan 8.380 nan 0.000 0.501 125 G N 1.398 110.201 108.800 0.004 0.000 2.153 125 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.252 125 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.252 125 G C 0.012 174.905 174.900 -0.011 0.000 0.994 125 G CA -0.116 44.983 45.100 -0.002 0.000 0.698 125 G HN 0.340 nan 8.290 nan 0.000 0.521 126 I N 1.133 121.699 120.570 -0.007 0.000 2.321 126 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 126 I C -2.134 173.970 176.117 -0.023 0.000 0.998 126 I CA -2.474 58.816 61.300 -0.017 0.000 1.227 126 I CB 1.747 39.746 38.000 -0.002 0.000 1.368 126 I HN -0.181 nan 8.210 nan 0.000 0.466 127 P HA 0.153 nan 4.420 nan 0.000 0.265 127 P C -0.816 176.495 177.300 0.019 0.000 1.222 127 P CA 0.171 63.168 63.100 -0.172 0.000 0.767 127 P CB 0.654 31.959 31.700 -0.659 0.000 0.801 128 A N 3.099 126.033 122.820 0.190 0.000 2.539 128 A HA 0.789 5.109 4.320 -0.001 0.000 0.296 128 A C -1.327 176.365 177.584 0.180 0.000 1.073 128 A CA -0.715 51.429 52.037 0.179 0.000 0.700 128 A CB 1.842 20.899 19.000 0.094 0.000 1.296 128 A HN 0.412 nan 8.150 nan 0.000 0.405 129 V N 1.907 121.894 119.914 0.122 0.000 3.178 129 V HA 0.568 4.688 4.120 -0.001 0.000 0.302 129 V C -1.302 174.813 176.094 0.034 0.000 1.262 129 V CA -0.746 61.589 62.300 0.059 0.000 1.030 129 V CB 2.104 33.924 31.823 -0.005 0.000 1.074 129 V HN 0.932 nan 8.190 nan 0.000 0.438 130 L N 3.257 124.485 121.223 0.008 0.000 2.395 130 L HA 0.630 4.969 4.340 -0.001 0.000 0.269 130 L C 0.258 177.074 176.870 -0.089 0.000 1.133 130 L CA 0.233 55.031 54.840 -0.069 0.000 0.812 130 L CB 1.638 43.638 42.059 -0.098 0.000 1.125 130 L HN 0.729 nan 8.230 nan 0.000 0.452 131 S N 0.742 116.332 115.700 -0.183 0.000 2.526 131 S HA 0.457 4.927 4.470 -0.001 0.000 0.293 131 S C -0.324 174.106 174.600 -0.284 0.000 1.092 131 S CA -0.484 57.656 58.200 -0.100 0.000 0.980 131 S CB 0.910 64.125 63.200 0.026 0.000 1.048 131 S HN 0.448 nan 8.310 nan 0.000 0.483 132 Y N 2.074 122.421 120.300 0.080 0.000 2.507 132 Y HA 0.351 4.901 4.550 -0.001 0.000 0.254 132 Y C 1.125 177.081 175.900 0.093 0.000 1.171 132 Y CA -0.165 57.994 58.100 0.098 0.000 1.238 132 Y CB 1.172 39.684 38.460 0.087 0.000 1.148 132 Y HN 0.607 nan 8.280 nan 0.000 0.525 133 T N -0.260 114.388 114.554 0.157 0.000 2.991 133 T HA 0.620 4.969 4.350 -0.001 0.000 0.303 133 T C 0.012 174.755 174.700 0.071 0.000 1.015 133 T CA -0.282 61.883 62.100 0.109 0.000 1.007 133 T CB 1.118 70.038 68.868 0.086 0.000 1.034 133 T HN 0.087 nan 8.240 nan 0.000 0.446 134 A N 3.089 125.946 122.820 0.062 0.000 2.460 134 A HA 0.728 5.047 4.320 -0.001 0.000 0.258 134 A C 1.332 178.937 177.584 0.036 0.000 1.300 134 A CA 0.549 52.623 52.037 0.061 0.000 0.913 134 A CB -1.019 17.931 19.000 -0.084 0.000 1.031 134 A HN 1.942 nan 8.150 nan 0.000 0.512 135 G N -0.780 108.034 108.800 0.023 0.000 2.725 135 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.220 135 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.220 135 G C 0.255 175.192 174.900 0.061 0.000 1.357 135 G CA 0.380 45.496 45.100 0.027 0.000 0.866 135 G HN 1.404 nan 8.290 nan 0.000 0.548 136 T N -3.147 111.463 114.554 0.094 0.000 3.393 136 T HA 0.528 4.877 4.350 -0.001 0.000 0.298 136 T C 0.082 174.923 174.700 0.236 0.000 1.004 136 T CA 0.626 62.797 62.100 0.120 0.000 0.956 136 T CB 0.184 69.090 68.868 0.064 0.000 1.182 136 T HN 1.123 nan 8.240 nan 0.000 0.497 137 Y N 0.987 121.331 120.300 0.073 0.000 3.052 137 Y HA 0.565 5.115 4.550 -0.001 0.000 0.361 137 Y C 1.336 177.237 175.900 0.002 0.000 1.255 137 Y CA -1.715 56.440 58.100 0.092 0.000 1.111 137 Y CB 0.082 38.502 38.460 -0.068 0.000 1.361 137 Y HN -0.085 nan 8.280 nan 0.000 0.810 138 L N 0.105 120.853 121.223 -0.792 0.000 2.131 138 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 138 L C 2.323 179.050 176.870 -0.238 0.000 1.092 138 L CA 1.434 55.799 54.840 -0.792 0.000 0.759 138 L CB -1.668 39.562 42.059 -1.382 0.000 0.903 138 L HN 0.750 nan 8.230 nan 0.000 0.435 139 C N -0.398 118.746 119.300 -0.259 0.000 2.436 139 C HA -0.164 4.296 4.460 -0.001 0.000 0.277 139 C C 2.655 177.498 174.990 -0.245 0.000 1.241 139 C CA 1.161 60.087 59.018 -0.154 0.000 1.721 139 C CB -1.105 26.509 27.740 -0.211 0.000 2.043 139 C HN 0.620 nan 8.230 nan 0.000 0.472 140 N N 0.230 118.858 118.700 -0.121 0.000 2.166 140 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 140 N C 1.521 177.135 175.510 0.172 0.000 1.019 140 N CA 1.314 54.353 53.050 -0.018 0.000 0.856 140 N CB -0.416 38.110 38.487 0.064 0.000 0.993 140 N HN 0.447 nan 8.380 nan 0.000 0.426 141 F N 1.013 121.008 119.950 0.075 0.000 2.069 141 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 141 F C 2.228 178.146 175.800 0.198 0.000 1.113 141 F CA 1.719 59.810 58.000 0.151 0.000 1.214 141 F CB -0.883 38.216 39.000 0.165 0.000 0.978 141 F HN 0.146 nan 8.300 nan 0.000 0.474 142 A N 0.215 123.217 122.820 0.302 0.000 1.930 142 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 142 A C 2.389 180.086 177.584 0.189 0.000 1.175 142 A CA 1.672 53.844 52.037 0.224 0.000 0.627 142 A CB -0.915 18.339 19.000 0.422 0.000 0.815 142 A HN 0.587 nan 8.150 nan 0.000 0.443 143 M N -2.033 117.722 119.600 0.258 0.000 2.086 143 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 143 M C 2.159 178.543 176.300 0.140 0.000 1.067 143 M CA 2.237 57.680 55.300 0.239 0.000 1.116 143 M CB -0.321 32.376 32.600 0.162 0.000 1.348 143 M HN 0.549 nan 8.290 nan 0.000 0.407 144 Y N 0.932 121.255 120.300 0.038 0.000 2.145 144 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 144 Y C 1.911 177.790 175.900 -0.034 0.000 1.145 144 Y CA 1.960 60.088 58.100 0.046 0.000 1.148 144 Y CB -0.284 38.209 38.460 0.056 0.000 0.981 144 Y HN 0.199 nan 8.280 nan 0.000 0.507 145 L N -0.922 120.331 121.223 0.051 0.000 2.079 145 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 145 L C 2.300 179.106 176.870 -0.107 0.000 1.081 145 L CA 1.857 56.665 54.840 -0.053 0.000 0.752 145 L CB -0.867 41.079 42.059 -0.189 0.000 0.896 145 L HN 0.241 nan 8.230 nan 0.000 0.433 146 T N 0.041 114.535 114.554 -0.100 0.000 2.737 146 T HA -0.128 4.222 4.350 -0.001 0.000 0.265 146 T C 1.949 176.510 174.700 -0.232 0.000 1.038 146 T CA 1.133 63.161 62.100 -0.120 0.000 1.144 146 T CB -0.198 68.640 68.868 -0.050 0.000 0.866 146 T HN 0.186 nan 8.240 nan 0.000 0.434 147 L N 0.014 121.049 121.223 -0.313 0.000 2.141 147 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 147 L C 2.550 178.851 176.870 -0.949 0.000 1.094 147 L CA 1.229 55.746 54.840 -0.539 0.000 0.763 147 L CB -0.467 41.291 42.059 -0.502 0.000 0.908 147 L HN 0.327 nan 8.230 nan 0.000 0.437 148 H N -0.253 118.193 119.070 -1.040 0.000 2.357 148 H HA -0.129 4.426 4.556 -0.000 0.000 0.301 148 H C 2.162 177.209 175.328 -0.469 0.000 1.082 148 H CA 2.011 57.538 56.048 -0.867 0.000 1.342 148 H CB -0.001 29.497 29.762 -0.440 0.000 1.389 148 H HN 0.073 nan 8.280 nan 0.000 0.511 149 T N -1.024 113.275 114.554 -0.425 0.000 2.788 149 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 149 T C 2.241 176.621 174.700 -0.532 0.000 1.044 149 T CA 1.380 63.202 62.100 -0.463 0.000 1.139 149 T CB -0.490 68.164 68.868 -0.357 0.000 0.867 149 T HN 0.378 nan 8.240 nan 0.000 0.454 150 S N 1.075 116.510 115.700 -0.442 0.000 2.356 150 S HA -0.056 4.413 4.470 -0.001 0.000 0.223 150 S C 2.405 176.814 174.600 -0.317 0.000 1.032 150 S CA 1.304 59.297 58.200 -0.344 0.000 1.005 150 S CB -0.515 62.529 63.200 -0.260 0.000 0.867 150 S HN 0.511 nan 8.310 nan 0.000 0.449 151 A N 0.467 123.063 122.820 -0.374 0.000 1.969 151 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 151 A C 2.400 179.843 177.584 -0.235 0.000 1.169 151 A CA 2.221 54.110 52.037 -0.247 0.000 0.635 151 A CB -1.166 17.734 19.000 -0.168 0.000 0.810 151 A HN 0.780 nan 8.150 nan 0.000 0.445 152 T N -3.771 110.560 114.554 -0.371 0.000 3.039 152 T HA 0.175 4.525 4.350 -0.001 0.000 0.250 152 T C 1.578 176.125 174.700 -0.255 0.000 1.052 152 T CA 0.991 62.904 62.100 -0.311 0.000 1.125 152 T CB 0.020 68.624 68.868 -0.440 0.000 0.908 152 T HN 0.427 nan 8.240 nan 0.000 0.473 153 K N 0.362 120.553 120.400 -0.347 0.000 2.380 153 K HA 0.426 4.746 4.320 -0.001 0.000 0.198 153 K C 1.419 177.883 176.600 -0.228 0.000 1.070 153 K CA 0.387 56.483 56.287 -0.320 0.000 1.040 153 K CB 0.819 32.983 32.500 -0.561 0.000 0.903 153 K HN 0.439 nan 8.250 nan 0.000 0.549 154 G N 1.799 110.459 108.800 -0.233 0.000 2.175 154 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 154 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 154 G C -0.312 174.584 174.900 -0.006 0.000 0.982 154 G CA 0.610 45.658 45.100 -0.086 0.000 0.641 154 G HN 0.376 nan 8.290 nan 0.000 0.527 155 Y N -0.934 119.318 120.300 -0.079 0.000 2.421 155 Y HA 0.797 5.347 4.550 -0.000 0.000 0.339 155 Y C -2.657 173.191 175.900 -0.087 0.000 0.996 155 Y CA -3.103 54.954 58.100 -0.070 0.000 1.046 155 Y CB 1.325 39.752 38.460 -0.056 0.000 1.226 155 Y HN 0.090 nan 8.280 nan 0.000 0.445 156 P HA 0.170 nan 4.420 nan 0.000 0.274 156 P C -0.351 176.951 177.300 0.004 0.000 1.260 156 P CA -0.233 62.905 63.100 0.062 0.000 0.793 156 P CB 1.855 33.566 31.700 0.019 0.000 1.048 157 K N -0.236 120.171 120.400 0.012 0.000 2.076 157 K HA 0.061 4.380 4.320 -0.001 0.000 0.204 157 K C 1.106 177.695 176.600 -0.019 0.000 1.051 157 K CA 1.254 57.539 56.287 -0.003 0.000 0.949 157 K CB -0.278 32.227 32.500 0.008 0.000 0.726 157 K HN 0.540 nan 8.250 nan 0.000 0.443 158 I N -3.507 117.054 120.570 -0.015 0.000 2.865 158 I HA 0.727 4.897 4.170 -0.001 0.000 0.302 158 I C -1.329 174.775 176.117 -0.021 0.000 1.140 158 I CA -1.278 60.013 61.300 -0.016 0.000 1.021 158 I CB 2.535 40.534 38.000 -0.002 0.000 1.233 158 I HN -0.134 nan 8.210 nan 0.000 0.427 159 A N 2.446 125.254 122.820 -0.020 0.000 2.599 159 A HA 1.014 5.334 4.320 -0.001 0.000 0.290 159 A C -0.678 176.912 177.584 0.010 0.000 1.101 159 A CA -0.139 51.887 52.037 -0.018 0.000 0.674 159 A CB 1.396 20.372 19.000 -0.041 0.000 1.277 159 A HN 1.526 nan 8.150 nan 0.000 0.419 160 G N -1.285 107.528 108.800 0.022 0.000 2.550 160 G HA2 0.643 4.602 3.960 -0.001 0.000 0.293 160 G HA3 0.643 4.602 3.960 -0.001 0.000 0.293 160 G C -2.115 172.843 174.900 0.096 0.000 1.402 160 G CA -0.398 44.743 45.100 0.069 0.000 0.784 160 G HN 1.407 nan 8.290 nan 0.000 0.482 161 F N -0.047 119.897 119.950 -0.011 0.000 2.565 161 F HA 0.822 5.349 4.527 -0.000 0.000 0.313 161 F C -0.732 175.041 175.800 -0.044 0.000 1.091 161 F CA -1.171 56.807 58.000 -0.037 0.000 0.915 161 F CB 1.913 40.892 39.000 -0.036 0.000 1.208 161 F HN 0.338 nan 8.300 nan 0.000 0.453 162 I N 4.992 125.416 120.570 -0.244 0.000 2.499 162 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 162 I C -1.084 175.026 176.117 -0.012 0.000 1.048 162 I CA -0.604 60.683 61.300 -0.022 0.000 1.062 162 I CB 1.995 39.954 38.000 -0.069 0.000 1.238 162 I HN 0.610 nan 8.210 nan 0.000 0.426 163 H N 4.184 123.415 119.070 0.269 0.000 2.463 163 H HA 0.625 5.180 4.556 -0.001 0.000 0.332 163 H C -0.531 174.882 175.328 0.141 0.000 1.127 163 H CA -0.440 55.771 56.048 0.272 0.000 1.238 163 H CB 1.946 31.866 29.762 0.263 0.000 1.478 163 H HN 0.381 nan 8.280 nan 0.000 0.499 164 V N 1.631 121.702 119.914 0.262 0.000 2.864 164 V HA 0.621 4.740 4.120 -0.001 0.000 0.314 164 V C -2.863 173.302 176.094 0.118 0.000 1.073 164 V CA -2.788 59.605 62.300 0.155 0.000 0.956 164 V CB 2.060 33.949 31.823 0.109 0.000 1.023 164 V HN 0.577 nan 8.190 nan 0.000 0.435 165 P HA 0.307 nan 4.420 nan 0.000 0.275 165 P C -1.014 176.338 177.300 0.088 0.000 1.266 165 P CA -0.138 62.997 63.100 0.059 0.000 0.793 165 P CB 0.157 31.910 31.700 0.088 0.000 1.074 166 Y N -0.423 119.909 120.300 0.054 0.000 2.550 166 Y HA 0.113 4.662 4.550 -0.001 0.000 0.343 166 Y C 1.556 177.474 175.900 0.031 0.000 1.245 166 Y CA 0.517 58.639 58.100 0.037 0.000 1.462 166 Y CB -0.490 37.979 38.460 0.015 0.000 1.340 166 Y HN 0.275 nan 8.280 nan 0.000 0.604 167 T N 0.337 115.022 114.554 0.219 0.000 2.874 167 T HA 0.229 4.579 4.350 -0.001 0.000 0.281 167 T C -1.975 172.768 174.700 0.072 0.000 0.994 167 T CA -1.939 60.230 62.100 0.114 0.000 1.015 167 T CB 1.407 70.326 68.868 0.085 0.000 1.028 167 T HN 0.309 nan 8.240 nan 0.000 0.523 168 P HA -0.169 nan 4.420 nan 0.000 0.216 168 P C 1.381 178.670 177.300 -0.018 0.000 1.153 168 P CA 1.290 64.395 63.100 0.008 0.000 0.858 168 P CB -0.073 31.632 31.700 0.009 0.000 0.789 169 D N -0.625 119.770 120.400 -0.010 0.000 2.309 169 D HA -0.193 4.447 4.640 -0.001 0.000 0.212 169 D C 1.409 177.675 176.300 -0.055 0.000 0.968 169 D CA 0.955 54.941 54.000 -0.024 0.000 0.882 169 D CB -0.665 40.131 40.800 -0.006 0.000 0.918 169 D HN 0.339 nan 8.370 nan 0.000 0.503 170 Q N 0.159 119.912 119.800 -0.080 0.000 2.408 170 Q HA 0.060 4.399 4.340 -0.001 0.000 0.205 170 Q C 1.645 177.433 176.000 -0.353 0.000 0.919 170 Q CA 0.405 56.097 55.803 -0.185 0.000 0.932 170 Q CB 0.959 29.607 28.738 -0.150 0.000 1.058 170 Q HN 0.374 nan 8.270 nan 0.000 0.517 171 V N -3.297 116.462 119.914 -0.258 0.000 3.176 171 V HA 0.178 4.298 4.120 -0.001 0.000 0.332 171 V C 1.275 177.286 176.094 -0.139 0.000 1.414 171 V CA -0.006 62.140 62.300 -0.257 0.000 1.133 171 V CB -0.473 31.225 31.823 -0.209 0.000 1.088 171 V HN 0.181 nan 8.190 nan 0.000 0.473 172 L N -0.173 120.985 121.223 -0.108 0.000 2.187 172 L HA 0.038 4.378 4.340 -0.001 0.000 0.213 172 L C 2.026 178.856 176.870 -0.065 0.000 1.100 172 L CA 1.419 56.217 54.840 -0.070 0.000 0.765 172 L CB -0.230 41.796 42.059 -0.055 0.000 0.904 172 L HN 0.413 nan 8.230 nan 0.000 0.437 173 E N -0.092 120.059 120.200 -0.082 0.000 2.624 173 E HA 0.181 4.531 4.350 -0.001 0.000 0.210 173 E C -0.223 176.332 176.600 -0.074 0.000 0.997 173 E CA 0.116 56.476 56.400 -0.067 0.000 0.999 173 E CB 0.595 30.259 29.700 -0.061 0.000 1.040 173 E HN 0.344 nan 8.360 nan 0.000 0.469 174 K N 1.401 121.746 120.400 -0.092 0.000 2.367 174 K HA 0.254 4.574 4.320 -0.001 0.000 0.263 174 K C -0.108 176.460 176.600 -0.052 0.000 1.000 174 K CA -0.733 55.503 56.287 -0.086 0.000 0.891 174 K CB 1.663 34.076 32.500 -0.144 0.000 1.117 174 K HN -0.253 nan 8.250 nan 0.000 0.443 175 K N 2.036 122.417 120.400 -0.032 0.000 2.382 175 K HA -0.032 4.287 4.320 -0.001 0.000 0.275 175 K C 0.225 176.822 176.600 -0.006 0.000 1.009 175 K CA 0.334 56.611 56.287 -0.017 0.000 0.970 175 K CB 0.221 32.713 32.500 -0.013 0.000 0.934 175 K HN 0.557 nan 8.250 nan 0.000 0.479 176 N N 1.532 120.233 118.700 0.001 0.000 2.716 176 N HA -0.190 4.550 4.740 -0.001 0.000 0.250 176 N C -1.570 173.955 175.510 0.025 0.000 1.033 176 N CA 1.438 54.496 53.050 0.013 0.000 0.727 176 N CB -0.965 37.530 38.487 0.012 0.000 0.950 176 N HN 0.597 nan 8.380 nan 0.000 0.541 177 T N 1.734 116.303 114.554 0.025 0.000 2.772 177 T HA 0.435 4.785 4.350 -0.001 0.000 0.288 177 T C -2.282 172.462 174.700 0.072 0.000 0.994 177 T CA -0.998 61.136 62.100 0.057 0.000 0.951 177 T CB 1.945 70.834 68.868 0.035 0.000 0.933 177 T HN 0.111 nan 8.240 nan 0.000 0.447 178 P HA 0.380 nan 4.420 nan 0.000 0.272 178 P C -0.706 176.674 177.300 0.134 0.000 1.230 178 P CA -0.396 62.763 63.100 0.098 0.000 0.788 178 P CB 0.854 32.612 31.700 0.097 0.000 0.949 179 S N 0.886 116.643 115.700 0.096 0.000 2.638 179 S HA 0.792 5.262 4.470 -0.001 0.000 0.274 179 S C -0.894 173.745 174.600 0.066 0.000 1.157 179 S CA -0.871 57.393 58.200 0.107 0.000 0.826 179 S CB 1.971 65.219 63.200 0.080 0.000 1.139 179 S HN 0.603 nan 8.310 nan 0.000 0.474 180 M N 1.608 121.248 119.600 0.066 0.000 2.371 180 M HA 0.493 4.972 4.480 -0.001 0.000 0.287 180 M C -1.229 175.094 176.300 0.039 0.000 1.149 180 M CA -0.260 55.062 55.300 0.036 0.000 0.929 180 M CB 2.260 34.877 32.600 0.029 0.000 1.683 180 M HN 0.816 nan 8.290 nan 0.000 0.470 181 S N 3.059 118.773 115.700 0.022 0.000 2.558 181 S HA 0.044 4.514 4.470 -0.001 0.000 0.288 181 S C 0.902 175.517 174.600 0.026 0.000 1.318 181 S CA -0.515 57.698 58.200 0.022 0.000 1.056 181 S CB 0.942 64.148 63.200 0.011 0.000 0.853 181 S HN 0.722 nan 8.310 nan 0.000 0.505 182 L N 3.393 124.633 121.223 0.028 0.000 2.042 182 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 182 L C 1.850 178.732 176.870 0.020 0.000 1.076 182 L CA 2.263 57.121 54.840 0.029 0.000 0.749 182 L CB -1.038 41.038 42.059 0.029 0.000 0.893 182 L HN 0.831 nan 8.230 nan 0.000 0.432 183 D N -0.822 119.586 120.400 0.014 0.000 2.123 183 D HA -0.278 4.362 4.640 -0.001 0.000 0.196 183 D C 2.157 178.461 176.300 0.007 0.000 0.992 183 D CA 1.791 55.796 54.000 0.009 0.000 0.833 183 D CB -0.810 39.994 40.800 0.006 0.000 0.954 183 D HN 0.436 nan 8.370 nan 0.000 0.455 184 L N -0.005 121.223 121.223 0.007 0.000 2.093 184 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 184 L C 2.517 179.393 176.870 0.009 0.000 1.085 184 L CA 1.360 56.203 54.840 0.004 0.000 0.755 184 L CB -0.367 41.692 42.059 -0.001 0.000 0.904 184 L HN 0.096 nan 8.230 nan 0.000 0.435 185 E N 0.201 120.411 120.200 0.016 0.000 2.077 185 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 185 E C 2.248 178.856 176.600 0.013 0.000 0.989 185 E CA 1.142 57.555 56.400 0.022 0.000 0.800 185 E CB -0.034 29.688 29.700 0.035 0.000 0.746 185 E HN 0.493 nan 8.360 nan 0.000 0.452 186 I N 1.223 121.799 120.570 0.010 0.000 2.226 186 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 186 I C 2.631 178.747 176.117 -0.002 0.000 1.100 186 I CA 1.088 62.390 61.300 0.002 0.000 1.374 186 I CB -0.174 37.827 38.000 0.003 0.000 1.057 186 I HN 0.024 nan 8.210 nan 0.000 0.413 187 K N 1.105 121.506 120.400 0.001 0.000 2.057 187 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 187 K C 2.118 178.718 176.600 -0.001 0.000 1.049 187 K CA 1.588 57.875 56.287 -0.001 0.000 0.931 187 K CB -0.352 32.148 32.500 -0.000 0.000 0.714 187 K HN 0.364 nan 8.250 nan 0.000 0.440 188 G N 0.401 109.203 108.800 0.003 0.000 2.421 188 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 188 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 188 G C 1.458 176.358 174.900 -0.000 0.000 1.171 188 G CA 0.946 46.049 45.100 0.006 0.000 0.775 188 G HN 0.208 nan 8.290 nan 0.000 0.543 189 V N 0.597 120.507 119.914 -0.006 0.000 2.427 189 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 189 V C 2.539 178.620 176.094 -0.021 0.000 1.051 189 V CA 2.087 64.375 62.300 -0.020 0.000 1.048 189 V CB -0.283 31.522 31.823 -0.030 0.000 0.666 189 V HN 0.551 nan 8.190 nan 0.000 0.456 190 E N 0.193 120.384 120.200 -0.016 0.000 2.077 190 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 190 E C 2.208 178.800 176.600 -0.014 0.000 0.989 190 E CA 1.615 58.005 56.400 -0.016 0.000 0.800 190 E CB -0.143 29.549 29.700 -0.013 0.000 0.746 190 E HN 0.604 nan 8.360 nan 0.000 0.452 191 I N 0.851 121.416 120.570 -0.009 0.000 2.226 191 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 191 I C 2.566 178.680 176.117 -0.006 0.000 1.100 191 I CA 1.019 62.315 61.300 -0.005 0.000 1.374 191 I CB -0.327 37.673 38.000 0.000 0.000 1.057 191 I HN 0.180 nan 8.210 nan 0.000 0.413 192 A N 1.051 123.866 122.820 -0.008 0.000 1.908 192 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 192 A C 2.295 179.870 177.584 -0.015 0.000 1.181 192 A CA 1.579 53.610 52.037 -0.011 0.000 0.627 192 A CB -0.821 18.169 19.000 -0.017 0.000 0.818 192 A HN 0.382 nan 8.150 nan 0.000 0.445 193 I N -0.961 119.597 120.570 -0.021 0.000 2.142 193 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 193 I C 2.696 178.803 176.117 -0.017 0.000 1.078 193 I CA 1.162 62.448 61.300 -0.023 0.000 1.343 193 I CB -0.346 37.636 38.000 -0.029 0.000 1.046 193 I HN 0.200 nan 8.210 nan 0.000 0.405 194 R N 0.536 121.027 120.500 -0.015 0.000 2.081 194 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 194 R C 2.265 178.562 176.300 -0.005 0.000 1.131 194 R CA 1.052 57.144 56.100 -0.013 0.000 0.960 194 R CB -1.212 29.080 30.300 -0.014 0.000 0.856 194 R HN 0.277 nan 8.270 nan 0.000 0.436 195 V N 1.233 121.146 119.914 -0.002 0.000 2.358 195 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 195 V C 2.510 178.609 176.094 0.008 0.000 1.047 195 V CA 1.763 64.065 62.300 0.005 0.000 1.035 195 V CB -0.837 30.989 31.823 0.005 0.000 0.658 195 V HN 0.307 nan 8.190 nan 0.000 0.452 196 A N -0.680 122.142 122.820 0.003 0.000 1.898 196 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 196 A C 2.253 179.845 177.584 0.013 0.000 1.181 196 A CA 2.028 54.069 52.037 0.006 0.000 0.620 196 A CB -0.515 18.483 19.000 -0.002 0.000 0.819 196 A HN 0.602 nan 8.150 nan 0.000 0.442 197 Q N -0.415 119.390 119.800 0.008 0.000 2.050 197 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 197 Q C 2.310 178.336 176.000 0.042 0.000 0.980 197 Q CA 2.028 57.840 55.803 0.014 0.000 0.840 197 Q CB -0.268 28.464 28.738 -0.010 0.000 0.898 197 Q HN 0.599 nan 8.270 nan 0.000 0.424 198 S N -0.447 115.274 115.700 0.035 0.000 2.356 198 S HA -0.170 4.300 4.470 -0.001 0.000 0.223 198 S C 1.959 176.609 174.600 0.083 0.000 1.032 198 S CA 1.278 59.517 58.200 0.065 0.000 1.005 198 S CB -0.463 62.760 63.200 0.038 0.000 0.867 198 S HN 0.559 nan 8.310 nan 0.000 0.449 199 A N 1.352 124.201 122.820 0.048 0.000 1.883 199 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 199 A C 2.186 179.793 177.584 0.037 0.000 1.186 199 A CA 1.820 53.877 52.037 0.035 0.000 0.624 199 A CB -0.994 18.019 19.000 0.021 0.000 0.822 199 A HN 0.577 nan 8.150 nan 0.000 0.444 200 L N -1.011 120.240 121.223 0.046 0.000 2.056 200 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 200 L C 2.329 179.234 176.870 0.060 0.000 1.078 200 L CA 2.784 57.649 54.840 0.042 0.000 0.749 200 L CB -0.847 41.236 42.059 0.040 0.000 0.901 200 L HN 0.633 nan 8.230 nan 0.000 0.433 201 H N -0.641 118.426 119.070 -0.005 0.000 2.293 201 H HA -0.146 4.409 4.556 -0.001 0.000 0.300 201 H C 2.381 177.707 175.328 -0.004 0.000 1.082 201 H CA 2.035 58.080 56.048 -0.005 0.000 1.308 201 H CB -0.284 29.474 29.762 -0.006 0.000 1.375 201 H HN 0.548 nan 8.280 nan 0.000 0.495 202 S N -0.583 115.073 115.700 -0.074 0.000 2.399 202 S HA -0.187 4.283 4.470 -0.001 0.000 0.231 202 S C 2.257 176.791 174.600 -0.111 0.000 1.022 202 S CA 1.080 59.205 58.200 -0.125 0.000 0.983 202 S CB -0.724 62.464 63.200 -0.019 0.000 0.803 202 S HN 0.592 nan 8.310 nan 0.000 0.480 203 S N 0.757 116.417 115.700 -0.066 0.000 2.561 203 S HA 0.086 4.556 4.470 -0.001 0.000 0.225 203 S C 1.565 176.127 174.600 -0.063 0.000 0.977 203 S CA 0.177 58.348 58.200 -0.048 0.000 0.926 203 S CB -0.378 62.809 63.200 -0.021 0.000 0.769 203 S HN 0.665 nan 8.310 nan 0.000 0.533 204 Q N -0.278 119.460 119.800 -0.104 0.000 2.247 204 Q HA 0.416 4.756 4.340 -0.001 0.000 0.211 204 Q C 1.294 177.213 176.000 -0.135 0.000 0.861 204 Q CA -0.015 55.730 55.803 -0.096 0.000 0.949 204 Q CB 0.300 28.997 28.738 -0.067 0.000 1.115 204 Q HN 0.486 nan 8.270 nan 0.000 0.507 205 L N 0.164 121.275 121.223 -0.187 0.000 2.590 205 L HA 0.166 4.506 4.340 -0.001 0.000 0.227 205 L C 0.683 177.496 176.870 -0.094 0.000 1.099 205 L CA -0.065 54.675 54.840 -0.168 0.000 0.872 205 L CB 0.275 42.186 42.059 -0.247 0.000 1.088 205 L HN 0.134 nan 8.230 nan 0.000 0.479 206 R N 0.000 120.453 120.500 -0.078 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 206 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 206 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535