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 3kw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GTDKFNNIKI DKYENLINVL KTGDIFLCSG NYLVSKLIKK VSESXFSHTG DATA SEQUENCE IIVKWGEHTL IXESVEDDGV RIVPLEHYIK NYENSNNRYN GSLFIARHEL DATA SEQUENCE LQNVNDDSEX IRNLIKVGFS LLNSGYDKNE IAQIVARIGL GIGRHEDNNE DATA SEQUENCE YICSEFVNEC FKKIGVEFLX XXXXFIFPEH IAADHHVLPI AQIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.994 174.900 0.157 0.000 0.946 2 G CA 0.000 45.142 45.100 0.070 0.000 0.502 3 T N 1.493 116.103 114.554 0.093 0.000 2.770 3 T HA 0.046 4.397 4.350 0.001 0.000 0.258 3 T C 2.044 176.807 174.700 0.104 0.000 1.039 3 T CA 2.327 64.468 62.100 0.068 0.000 1.143 3 T CB -0.652 68.185 68.868 -0.052 0.000 0.866 3 T HN 0.578 nan 8.240 nan 0.000 0.428 4 D N 1.440 121.874 120.400 0.055 0.000 2.190 4 D HA -0.157 4.484 4.640 0.001 0.000 0.200 4 D C 1.873 178.197 176.300 0.040 0.000 0.992 4 D CA 0.868 54.889 54.000 0.035 0.000 0.854 4 D CB -0.239 40.566 40.800 0.008 0.000 0.936 4 D HN 0.266 nan 8.370 nan 0.000 0.462 5 K N -0.435 119.994 120.400 0.049 0.000 2.218 5 K HA -0.147 4.174 4.320 0.001 0.000 0.205 5 K C 0.628 177.090 176.600 -0.231 0.000 1.046 5 K CA 0.998 57.237 56.287 -0.080 0.000 0.933 5 K CB -0.106 32.340 32.500 -0.089 0.000 0.728 5 K HN 0.248 nan 8.250 nan 0.000 0.454 6 F N -0.237 119.699 119.950 -0.024 0.000 2.682 6 F HA 0.151 4.679 4.527 0.001 0.000 0.308 6 F C 1.417 177.225 175.800 0.013 0.000 1.093 6 F CA -0.358 57.623 58.000 -0.031 0.000 1.244 6 F CB 0.234 39.122 39.000 -0.186 0.000 1.052 6 F HN -0.053 nan 8.300 nan 0.000 0.573 7 N N 0.732 119.514 118.700 0.136 0.000 2.223 7 N HA -0.134 4.607 4.740 0.001 0.000 0.185 7 N C 0.203 175.778 175.510 0.108 0.000 1.016 7 N CA 1.220 54.334 53.050 0.105 0.000 0.863 7 N CB -0.376 38.141 38.487 0.051 0.000 0.983 7 N HN 0.354 nan 8.380 nan 0.000 0.429 8 N N -0.536 118.213 118.700 0.081 0.000 2.497 8 N HA 0.195 4.935 4.740 0.001 0.000 0.284 8 N C -0.830 174.722 175.510 0.070 0.000 1.459 8 N CA -0.295 52.796 53.050 0.068 0.000 0.899 8 N CB 1.033 39.541 38.487 0.035 0.000 1.316 8 N HN 0.035 nan 8.380 nan 0.000 0.500 9 I N 1.881 122.521 120.570 0.117 0.000 2.720 9 I HA 0.055 4.225 4.170 0.001 0.000 0.287 9 I C 0.484 176.671 176.117 0.117 0.000 1.090 9 I CA -0.962 60.404 61.300 0.110 0.000 1.384 9 I CB 0.603 38.709 38.000 0.176 0.000 1.420 9 I HN 0.147 nan 8.210 nan 0.000 0.575 10 K N 6.864 127.315 120.400 0.085 0.000 2.382 10 K HA 0.220 4.541 4.320 0.001 0.000 0.275 10 K C -1.041 175.609 176.600 0.083 0.000 1.009 10 K CA -0.221 56.109 56.287 0.071 0.000 0.970 10 K CB 0.411 32.941 32.500 0.049 0.000 0.934 10 K HN 0.368 nan 8.250 nan 0.000 0.479 11 I N 3.463 124.071 120.570 0.064 0.000 2.301 11 I HA 0.170 4.341 4.170 0.001 0.000 0.292 11 I C -0.357 175.787 176.117 0.046 0.000 1.046 11 I CA -0.302 61.029 61.300 0.051 0.000 1.282 11 I CB 0.481 38.504 38.000 0.039 0.000 1.409 11 I HN 0.679 nan 8.210 nan 0.000 0.484 12 D N 6.251 126.681 120.400 0.050 0.000 2.198 12 D HA 0.346 4.986 4.640 0.001 0.000 0.247 12 D C 0.092 176.428 176.300 0.060 0.000 1.010 12 D CA -0.548 53.481 54.000 0.048 0.000 0.880 12 D CB 1.888 42.716 40.800 0.047 0.000 1.209 12 D HN 0.275 nan 8.370 nan 0.000 0.451 13 K N 1.360 121.794 120.400 0.056 0.000 2.326 13 K HA 0.013 4.333 4.320 0.001 0.000 0.275 13 K C 0.690 177.351 176.600 0.102 0.000 1.018 13 K CA -0.347 55.990 56.287 0.083 0.000 0.962 13 K CB 0.977 33.516 32.500 0.065 0.000 0.953 13 K HN 0.429 nan 8.250 nan 0.000 0.475 14 Y N 3.023 123.343 120.300 0.034 0.000 2.114 14 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 14 Y C 1.445 177.364 175.900 0.032 0.000 1.165 14 Y CA 2.113 60.236 58.100 0.039 0.000 1.148 14 Y CB 0.039 38.530 38.460 0.051 0.000 0.972 14 Y HN 0.688 nan 8.280 nan 0.000 0.504 15 E N 0.123 120.304 120.200 -0.031 0.000 2.085 15 E HA -0.227 4.123 4.350 0.001 0.000 0.194 15 E C 1.791 178.309 176.600 -0.136 0.000 0.994 15 E CA 1.944 58.281 56.400 -0.106 0.000 0.801 15 E CB -0.412 29.293 29.700 0.008 0.000 0.743 15 E HN 0.687 nan 8.360 nan 0.000 0.453 16 N N -0.107 118.546 118.700 -0.078 0.000 2.216 16 N HA -0.036 4.704 4.740 0.001 0.000 0.183 16 N C 1.595 177.053 175.510 -0.087 0.000 1.017 16 N CA 0.527 53.539 53.050 -0.062 0.000 0.861 16 N CB -0.011 38.464 38.487 -0.020 0.000 0.986 16 N HN 0.040 nan 8.380 nan 0.000 0.428 17 L N 0.899 122.055 121.223 -0.111 0.000 2.141 17 L HA -0.101 4.239 4.340 0.001 0.000 0.209 17 L C 1.846 178.629 176.870 -0.146 0.000 1.094 17 L CA 0.417 55.199 54.840 -0.096 0.000 0.763 17 L CB -0.344 41.686 42.059 -0.048 0.000 0.908 17 L HN 0.256 nan 8.230 nan 0.000 0.437 18 I N 0.769 121.175 120.570 -0.273 0.000 2.143 18 I HA -0.377 3.794 4.170 0.001 0.000 0.245 18 I C 2.122 178.161 176.117 -0.130 0.000 1.068 18 I CA 1.736 62.887 61.300 -0.247 0.000 1.326 18 I CB -1.244 36.573 38.000 -0.304 0.000 1.028 18 I HN 0.460 nan 8.210 nan 0.000 0.412 19 N N 0.476 119.114 118.700 -0.105 0.000 2.331 19 N HA -0.081 4.660 4.740 0.001 0.000 0.180 19 N C 1.875 177.361 175.510 -0.041 0.000 1.019 19 N CA 0.905 53.916 53.050 -0.066 0.000 0.881 19 N CB -0.418 38.036 38.487 -0.055 0.000 0.972 19 N HN 0.283 nan 8.380 nan 0.000 0.435 20 V N 1.325 121.218 119.914 -0.035 0.000 2.788 20 V HA 0.031 4.151 4.120 0.001 0.000 0.251 20 V C 1.279 177.375 176.094 0.003 0.000 1.068 20 V CA 0.351 62.645 62.300 -0.010 0.000 1.090 20 V CB -0.318 31.506 31.823 0.001 0.000 0.710 20 V HN 0.155 nan 8.190 nan 0.000 0.467 21 L N 1.087 122.308 121.223 -0.004 0.000 2.461 21 L HA 0.219 4.560 4.340 0.001 0.000 0.272 21 L C 0.168 177.048 176.870 0.016 0.000 1.197 21 L CA 0.677 55.527 54.840 0.017 0.000 0.836 21 L CB 0.153 42.218 42.059 0.010 0.000 1.105 21 L HN 0.201 nan 8.230 nan 0.000 0.477 22 K N 1.000 121.420 120.400 0.033 0.000 2.426 22 K HA 0.359 4.679 4.320 0.001 0.000 0.251 22 K C -0.728 175.892 176.600 0.033 0.000 0.941 22 K CA -0.844 55.459 56.287 0.027 0.000 0.808 22 K CB 2.107 34.625 32.500 0.030 0.000 1.265 22 K HN 0.445 nan 8.250 nan 0.000 0.432 23 T N 0.925 115.488 114.554 0.016 0.000 2.905 23 T HA 0.137 4.488 4.350 0.001 0.000 0.299 23 T C 1.194 175.898 174.700 0.006 0.000 1.024 23 T CA 1.808 63.910 62.100 0.004 0.000 1.151 23 T CB 0.308 69.163 68.868 -0.023 0.000 0.987 23 T HN 0.930 nan 8.240 nan 0.000 0.535 24 G N 3.311 112.122 108.800 0.019 0.000 2.213 24 G HA2 -0.192 3.768 3.960 0.001 0.000 0.226 24 G HA3 -0.192 3.768 3.960 0.001 0.000 0.226 24 G C -0.102 174.915 174.900 0.195 0.000 0.992 24 G CA -0.289 44.840 45.100 0.048 0.000 0.632 24 G HN 0.678 nan 8.290 nan 0.000 0.511 25 D N 0.404 120.897 120.400 0.156 0.000 2.400 25 D HA 0.428 5.069 4.640 0.001 0.000 0.238 25 D C 0.854 177.286 176.300 0.220 0.000 1.157 25 D CA 0.338 54.449 54.000 0.185 0.000 0.889 25 D CB 0.779 41.663 40.800 0.141 0.000 1.199 25 D HN 0.351 nan 8.370 nan 0.000 0.436 26 I N 1.942 122.643 120.570 0.219 0.000 2.321 26 I HA 0.164 4.334 4.170 0.001 0.000 0.291 26 I C -0.156 176.082 176.117 0.201 0.000 0.998 26 I CA -0.826 60.589 61.300 0.192 0.000 1.227 26 I CB 0.797 38.862 38.000 0.109 0.000 1.368 26 I HN 0.129 nan 8.210 nan 0.000 0.466 27 F N 7.791 127.740 119.950 -0.002 0.000 2.385 27 F HA 0.651 5.178 4.527 0.001 0.000 0.336 27 F C -0.841 174.894 175.800 -0.108 0.000 1.100 27 F CA -0.556 57.415 58.000 -0.048 0.000 1.116 27 F CB 0.708 39.655 39.000 -0.090 0.000 1.166 27 F HN 0.194 nan 8.300 nan 0.000 0.511 28 L N 5.318 126.204 121.223 -0.561 0.000 2.422 28 L HA 0.583 4.923 4.340 0.001 0.000 0.264 28 L C -1.357 175.252 176.870 -0.434 0.000 0.984 28 L CA -0.496 54.056 54.840 -0.479 0.000 0.819 28 L CB 2.133 43.849 42.059 -0.572 0.000 1.330 28 L HN 0.640 nan 8.230 nan 0.000 0.410 29 C N 0.234 119.432 119.300 -0.171 0.000 2.994 29 C HA 0.643 5.104 4.460 0.001 0.000 0.304 29 C C 0.050 175.164 174.990 0.206 0.000 1.273 29 C CA -0.930 58.055 59.018 -0.054 0.000 1.537 29 C CB 1.980 29.517 27.740 -0.339 0.000 2.001 29 C HN 0.738 nan 8.230 nan 0.000 0.471 30 S N 0.583 116.420 115.700 0.228 0.000 2.542 30 S HA 0.630 5.100 4.470 0.001 0.000 0.245 30 S C -0.002 174.731 174.600 0.222 0.000 1.325 30 S CA -0.040 58.240 58.200 0.135 0.000 1.176 30 S CB -0.121 63.070 63.200 -0.015 0.000 1.045 30 S HN 1.140 nan 8.310 nan 0.000 0.481 31 G N 2.347 111.317 108.800 0.283 0.000 2.477 31 G HA2 0.323 4.283 3.960 0.001 0.000 0.304 31 G HA3 0.323 4.283 3.960 0.001 0.000 0.304 31 G C 0.350 175.208 174.900 -0.071 0.000 1.175 31 G CA -0.681 44.498 45.100 0.132 0.000 0.907 31 G HN 0.674 nan 8.290 nan 0.000 0.509 32 N N -0.803 117.686 118.700 -0.352 0.000 2.203 32 N HA 0.093 4.834 4.740 0.001 0.000 0.207 32 N C -0.500 174.808 175.510 -0.336 0.000 1.130 32 N CA -0.093 52.764 53.050 -0.322 0.000 0.861 32 N CB 0.386 38.665 38.487 -0.347 0.000 1.005 32 N HN 0.480 nan 8.380 nan 0.000 0.507 33 Y N 0.768 121.005 120.300 -0.106 0.000 2.357 33 Y HA 0.086 4.636 4.550 0.000 0.000 0.340 33 Y C 2.065 177.955 175.900 -0.017 0.000 1.260 33 Y CA -0.288 57.778 58.100 -0.057 0.000 1.425 33 Y CB 0.857 39.293 38.460 -0.040 0.000 1.326 33 Y HN -0.178 nan 8.280 nan 0.000 0.580 34 L N 0.778 122.091 121.223 0.150 0.000 1.990 34 L HA -0.254 4.086 4.340 0.001 0.000 0.213 34 L C 2.058 178.988 176.870 0.100 0.000 1.072 34 L CA 1.246 56.139 54.840 0.089 0.000 0.755 34 L CB -0.705 41.397 42.059 0.072 0.000 0.889 34 L HN 0.592 nan 8.230 nan 0.000 0.432 35 V N -0.902 119.089 119.914 0.127 0.000 2.392 35 V HA -0.290 3.830 4.120 0.001 0.000 0.249 35 V C 2.559 178.736 176.094 0.139 0.000 1.059 35 V CA 1.988 64.363 62.300 0.125 0.000 1.051 35 V CB -0.471 31.428 31.823 0.126 0.000 0.658 35 V HN 0.399 nan 8.190 nan 0.000 0.455 36 S N -0.364 115.440 115.700 0.174 0.000 2.359 36 S HA -0.241 4.229 4.470 0.001 0.000 0.224 36 S C 1.987 176.636 174.600 0.081 0.000 1.035 36 S CA 1.665 59.965 58.200 0.166 0.000 1.018 36 S CB -0.286 63.041 63.200 0.211 0.000 0.876 36 S HN 0.613 nan 8.310 nan 0.000 0.448 37 K N 0.548 120.980 120.400 0.052 0.000 2.097 37 K HA -0.002 4.318 4.320 0.001 0.000 0.205 37 K C 2.090 178.688 176.600 -0.003 0.000 1.050 37 K CA 0.808 57.099 56.287 0.007 0.000 0.938 37 K CB -0.312 32.187 32.500 -0.002 0.000 0.718 37 K HN 0.166 nan 8.250 nan 0.000 0.442 38 L N 1.563 122.800 121.223 0.023 0.000 2.046 38 L HA -0.133 4.207 4.340 0.001 0.000 0.208 38 L C 1.875 178.731 176.870 -0.023 0.000 1.077 38 L CA 1.518 56.368 54.840 0.017 0.000 0.747 38 L CB -0.193 41.898 42.059 0.054 0.000 0.896 38 L HN 0.123 nan 8.230 nan 0.000 0.432 39 I N -0.662 119.907 120.570 -0.002 0.000 2.226 39 I HA -0.314 3.856 4.170 0.001 0.000 0.245 39 I C 2.398 178.380 176.117 -0.225 0.000 1.100 39 I CA 1.382 62.624 61.300 -0.096 0.000 1.374 39 I CB -0.420 37.616 38.000 0.060 0.000 1.057 39 I HN 0.237 nan 8.210 nan 0.000 0.413 40 K N 0.660 120.990 120.400 -0.117 0.000 2.097 40 K HA -0.208 4.112 4.320 0.001 0.000 0.205 40 K C 2.145 178.653 176.600 -0.155 0.000 1.050 40 K CA 1.139 57.346 56.287 -0.133 0.000 0.938 40 K CB -0.114 32.333 32.500 -0.089 0.000 0.718 40 K HN 0.265 nan 8.250 nan 0.000 0.442 41 K N 1.150 121.475 120.400 -0.125 0.000 1.984 41 K HA -0.098 4.223 4.320 0.001 0.000 0.209 41 K C 1.967 178.484 176.600 -0.137 0.000 1.046 41 K CA 1.123 57.347 56.287 -0.104 0.000 0.934 41 K CB -0.032 32.431 32.500 -0.061 0.000 0.717 41 K HN -0.134 nan 8.250 nan 0.000 0.438 42 V N 1.525 121.334 119.914 -0.175 0.000 2.594 42 V HA -0.186 3.935 4.120 0.001 0.000 0.253 42 V C 2.102 178.018 176.094 -0.295 0.000 1.069 42 V CA 2.090 64.284 62.300 -0.175 0.000 1.082 42 V CB -0.154 31.604 31.823 -0.110 0.000 0.680 42 V HN 0.613 nan 8.190 nan 0.000 0.469 43 S N -1.490 113.908 115.700 -0.503 0.000 2.540 43 S HA 0.101 4.571 4.470 0.001 0.000 0.218 43 S C 0.507 174.968 174.600 -0.232 0.000 0.977 43 S CA -0.104 57.815 58.200 -0.468 0.000 0.918 43 S CB -0.170 62.590 63.200 -0.733 0.000 0.806 43 S HN 0.662 nan 8.310 nan 0.000 0.496 44 E N 0.884 120.976 120.200 -0.180 0.000 2.222 44 E HA -0.164 4.186 4.350 0.001 0.000 0.189 44 E C -0.329 176.199 176.600 -0.120 0.000 1.415 44 E CA 0.696 57.024 56.400 -0.120 0.000 0.689 44 E CB -1.793 27.858 29.700 -0.082 0.000 1.107 44 E HN 0.535 nan 8.360 nan 0.000 0.350 48 S N -0.054 115.756 115.700 0.184 0.000 2.505 48 S HA 0.304 4.775 4.470 0.001 0.000 0.216 48 S C -0.096 174.687 174.600 0.305 0.000 1.018 48 S CA 0.282 58.604 58.200 0.203 0.000 0.911 48 S CB 0.172 63.500 63.200 0.213 0.000 0.818 48 S HN 0.720 nan 8.310 nan 0.000 0.497 49 H N 0.076 119.225 119.070 0.132 0.000 3.046 49 H HA 0.677 5.233 4.556 0.001 0.000 0.363 49 H C -1.081 174.242 175.328 -0.009 0.000 1.203 49 H CA -0.011 56.098 56.048 0.101 0.000 1.169 49 H CB 1.996 31.832 29.762 0.123 0.000 1.851 49 H HN 0.125 nan 8.280 nan 0.000 0.546 50 T N 2.060 116.258 114.554 -0.592 0.000 2.865 50 T HA 0.790 5.140 4.350 0.001 0.000 0.294 50 T C -0.809 173.658 174.700 -0.389 0.000 1.119 50 T CA 0.074 61.926 62.100 -0.414 0.000 1.007 50 T CB 1.354 70.073 68.868 -0.248 0.000 1.225 50 T HN 0.998 nan 8.240 nan 0.000 0.515 51 G N 0.921 109.701 108.800 -0.034 0.000 2.506 51 G HA2 0.576 4.537 3.960 0.001 0.000 0.292 51 G HA3 0.576 4.537 3.960 0.001 0.000 0.292 51 G C -1.964 173.075 174.900 0.232 0.000 1.425 51 G CA -0.715 44.485 45.100 0.167 0.000 0.788 51 G HN 0.835 nan 8.290 nan 0.000 0.490 52 I N 1.090 121.812 120.570 0.254 0.000 2.404 52 I HA 0.363 4.533 4.170 0.001 0.000 0.293 52 I C -0.228 175.973 176.117 0.139 0.000 0.992 52 I CA -0.943 60.483 61.300 0.209 0.000 1.149 52 I CB 1.826 39.928 38.000 0.170 0.000 1.315 52 I HN 0.174 nan 8.210 nan 0.000 0.446 53 I N 6.560 127.195 120.570 0.109 0.000 2.474 53 I HA 0.243 4.413 4.170 0.001 0.000 0.287 53 I C -0.013 176.131 176.117 0.045 0.000 1.048 53 I CA -0.252 61.080 61.300 0.054 0.000 1.383 53 I CB 1.395 39.426 38.000 0.051 0.000 1.412 53 I HN 0.178 nan 8.210 nan 0.000 0.531 54 V N 6.937 126.877 119.914 0.043 0.000 2.482 54 V HA 0.293 4.414 4.120 0.001 0.000 0.295 54 V C 0.023 176.149 176.094 0.053 0.000 1.026 54 V CA -1.050 61.276 62.300 0.043 0.000 0.856 54 V CB 1.950 33.819 31.823 0.076 0.000 1.001 54 V HN 0.539 nan 8.190 nan 0.000 0.424 55 K N 3.699 124.123 120.400 0.040 0.000 2.263 55 K HA 0.277 4.598 4.320 0.001 0.000 0.282 55 K C -0.003 176.634 176.600 0.061 0.000 1.089 55 K CA 0.101 56.415 56.287 0.044 0.000 0.907 55 K CB 1.124 33.637 32.500 0.022 0.000 1.148 55 K HN 0.860 nan 8.250 nan 0.000 0.470 56 W N 3.165 124.519 121.300 0.090 0.000 2.422 56 W HA 0.437 5.098 4.660 0.001 0.000 0.349 56 W C 1.032 177.616 176.519 0.108 0.000 1.062 56 W CA -0.511 56.893 57.345 0.098 0.000 1.497 56 W CB -0.790 28.729 29.460 0.099 0.000 1.407 56 W HN 0.963 nan 8.180 nan 0.000 0.393 57 G N 0.733 109.574 108.800 0.068 0.000 2.620 57 G HA2 -0.144 3.817 3.960 0.001 0.000 0.315 57 G HA3 -0.144 3.817 3.960 0.001 0.000 0.315 57 G C 1.000 175.907 174.900 0.012 0.000 1.179 57 G CA 2.631 47.760 45.100 0.048 0.000 0.971 57 G HN 1.962 nan 8.290 nan 0.000 0.544 58 E N 0.398 120.582 120.200 -0.027 0.000 2.447 58 E HA 0.216 4.566 4.350 0.001 0.000 0.195 58 E C 1.174 177.637 176.600 -0.229 0.000 1.028 58 E CA 1.052 57.364 56.400 -0.146 0.000 0.876 58 E CB -0.252 29.316 29.700 -0.220 0.000 0.885 58 E HN 0.788 nan 8.360 nan 0.000 0.500 59 H N -0.014 119.064 119.070 0.012 0.000 2.511 59 H HA 0.419 4.975 4.556 0.001 0.000 0.346 59 H C -0.607 174.736 175.328 0.024 0.000 1.128 59 H CA 0.044 56.105 56.048 0.022 0.000 1.342 59 H CB 1.627 31.405 29.762 0.027 0.000 1.470 59 H HN 0.125 nan 8.280 nan 0.000 0.546 60 T N 4.730 119.376 114.554 0.153 0.000 2.772 60 T HA 0.401 4.752 4.350 0.001 0.000 0.288 60 T C 0.498 175.250 174.700 0.087 0.000 0.994 60 T CA -0.650 61.506 62.100 0.093 0.000 0.951 60 T CB 0.547 69.460 68.868 0.074 0.000 0.933 60 T HN 0.225 nan 8.240 nan 0.000 0.447 61 L N 3.209 124.466 121.223 0.058 0.000 2.322 61 L HA 0.744 5.084 4.340 0.001 0.000 0.269 61 L C -0.392 176.484 176.870 0.010 0.000 1.012 61 L CA -1.228 53.632 54.840 0.034 0.000 0.815 61 L CB 1.581 43.672 42.059 0.054 0.000 1.295 61 L HN 0.476 nan 8.230 nan 0.000 0.438 65 S N 1.074 116.621 115.700 -0.255 0.000 2.422 65 S HA 0.437 4.908 4.470 0.001 0.000 0.308 65 S C -0.777 174.001 174.600 0.297 0.000 1.097 65 S CA -0.513 57.683 58.200 -0.007 0.000 1.099 65 S CB 0.774 64.063 63.200 0.148 0.000 0.976 65 S HN 0.385 nan 8.310 nan 0.000 0.471 66 V N 6.019 126.101 119.914 0.281 0.000 2.370 66 V HA 0.288 4.409 4.120 0.001 0.000 0.283 66 V C 0.640 176.921 176.094 0.310 0.000 1.023 66 V CA -0.498 61.980 62.300 0.296 0.000 0.857 66 V CB 1.331 33.269 31.823 0.191 0.000 0.985 66 V HN 0.902 nan 8.190 nan 0.000 0.443 67 E N 2.282 122.645 120.200 0.272 0.000 2.204 67 E HA -0.156 4.195 4.350 0.001 0.000 0.194 67 E C 1.189 177.886 176.600 0.162 0.000 0.989 67 E CA 1.204 57.730 56.400 0.210 0.000 0.824 67 E CB -0.024 29.774 29.700 0.163 0.000 0.756 67 E HN 0.913 nan 8.360 nan 0.000 0.477 68 D N -0.721 119.763 120.400 0.140 0.000 2.395 68 D HA 0.003 4.643 4.640 0.001 0.000 0.226 68 D C 0.382 176.746 176.300 0.106 0.000 1.146 68 D CA 0.147 54.206 54.000 0.097 0.000 0.830 68 D CB 0.396 41.220 40.800 0.040 0.000 0.958 68 D HN 0.011 nan 8.370 nan 0.000 0.501 69 D N -0.567 119.945 120.400 0.187 0.000 2.714 69 D HA 0.283 4.923 4.640 0.001 0.000 0.136 69 D C 0.283 176.628 176.300 0.075 0.000 1.483 69 D CA 1.167 55.226 54.000 0.098 0.000 1.530 69 D CB 0.992 41.801 40.800 0.015 0.000 1.795 69 D HN 0.230 nan 8.370 nan 0.000 0.226 70 G N -0.001 108.786 108.800 -0.021 0.000 2.313 70 G HA2 0.326 4.286 3.960 0.001 0.000 0.296 70 G HA3 0.326 4.286 3.960 0.001 0.000 0.296 70 G C -1.624 173.038 174.900 -0.396 0.000 1.356 70 G CA -0.162 44.611 45.100 -0.544 0.000 0.833 70 G HN 0.147 nan 8.290 nan 0.000 0.552 71 V N 1.661 121.253 119.914 -0.537 0.000 2.370 71 V HA 0.459 4.580 4.120 0.001 0.000 0.257 71 V C 0.790 176.716 176.094 -0.279 0.000 1.064 71 V CA 0.012 62.081 62.300 -0.384 0.000 0.975 71 V CB -0.489 31.126 31.823 -0.347 0.000 1.067 71 V HN 0.857 nan 8.190 nan 0.000 0.485 72 R N 4.423 124.794 120.500 -0.216 0.000 2.912 72 R HA 0.855 5.196 4.340 0.001 0.000 0.262 72 R C -1.159 175.102 176.300 -0.065 0.000 1.057 72 R CA -1.016 55.012 56.100 -0.121 0.000 0.981 72 R CB 2.493 32.743 30.300 -0.083 0.000 1.201 72 R HN 0.484 nan 8.270 nan 0.000 0.484 73 I N 2.156 122.706 120.570 -0.034 0.000 2.436 73 I HA 0.519 4.689 4.170 0.001 0.000 0.289 73 I C -1.096 175.001 176.117 -0.033 0.000 1.010 73 I CA -0.852 60.453 61.300 0.010 0.000 1.098 73 I CB 1.830 39.860 38.000 0.051 0.000 1.266 73 I HN 0.671 nan 8.210 nan 0.000 0.434 74 V N 3.914 123.808 119.914 -0.033 0.000 3.188 74 V HA 0.741 4.861 4.120 0.001 0.000 0.305 74 V C -2.939 173.062 176.094 -0.156 0.000 1.232 74 V CA -2.314 59.898 62.300 -0.147 0.000 1.043 74 V CB 1.548 33.249 31.823 -0.204 0.000 1.068 74 V HN 0.525 nan 8.190 nan 0.000 0.439 75 P HA 0.277 nan 4.420 nan 0.000 0.271 75 P C 0.603 177.873 177.300 -0.049 0.000 1.216 75 P CA -0.147 62.864 63.100 -0.147 0.000 0.771 75 P CB 0.875 32.483 31.700 -0.152 0.000 0.864 76 L N 3.978 125.220 121.223 0.033 0.000 2.081 76 L HA -0.229 4.112 4.340 0.001 0.000 0.212 76 L C 1.763 178.676 176.870 0.072 0.000 1.080 76 L CA 2.009 56.872 54.840 0.039 0.000 0.754 76 L CB -1.117 40.956 42.059 0.024 0.000 0.893 76 L HN 0.335 nan 8.230 nan 0.000 0.433 77 E N -1.216 119.032 120.200 0.081 0.000 2.187 77 E HA -0.279 4.072 4.350 0.001 0.000 0.199 77 E C 2.040 178.713 176.600 0.121 0.000 1.004 77 E CA 1.746 58.153 56.400 0.012 0.000 0.813 77 E CB -0.351 29.437 29.700 0.146 0.000 0.736 77 E HN 0.668 nan 8.360 nan 0.000 0.468 78 H N -1.621 117.472 119.070 0.037 0.000 2.353 78 H HA -0.139 4.417 4.556 0.001 0.000 0.300 78 H C 1.524 176.900 175.328 0.079 0.000 1.090 78 H CA 1.134 57.201 56.048 0.031 0.000 1.327 78 H CB -0.058 29.698 29.762 -0.009 0.000 1.383 78 H HN 0.268 nan 8.280 nan 0.000 0.508 79 Y N 0.166 120.603 120.300 0.227 0.000 2.333 79 Y HA -0.179 4.371 4.550 0.001 0.000 0.290 79 Y C 2.318 178.284 175.900 0.110 0.000 1.144 79 Y CA 0.472 58.699 58.100 0.212 0.000 1.228 79 Y CB 0.145 38.694 38.460 0.148 0.000 0.985 79 Y HN 0.247 nan 8.280 nan 0.000 0.542 80 I N -1.283 119.345 120.570 0.097 0.000 2.585 80 I HA -0.123 4.048 4.170 0.001 0.000 0.254 80 I C 1.855 177.980 176.117 0.014 0.000 1.129 80 I CA 0.946 62.230 61.300 -0.027 0.000 1.455 80 I CB -0.690 37.119 38.000 -0.317 0.000 1.111 80 I HN -0.047 nan 8.210 nan 0.000 0.433 81 K N -0.273 120.139 120.400 0.021 0.000 2.474 81 K HA 0.208 4.528 4.320 0.001 0.000 0.202 81 K C 0.487 177.088 176.600 0.002 0.000 1.248 81 K CA 0.117 56.412 56.287 0.013 0.000 0.946 81 K CB 0.337 32.840 32.500 0.003 0.000 1.102 81 K HN 0.300 nan 8.250 nan 0.000 0.541 82 N N 0.742 119.431 118.700 -0.018 0.000 2.751 82 N HA 0.092 4.833 4.740 0.001 0.000 0.234 82 N C -1.814 173.623 175.510 -0.121 0.000 1.403 82 N CA -0.512 52.474 53.050 -0.106 0.000 0.747 82 N CB 0.017 38.360 38.487 -0.239 0.000 1.326 82 N HN 0.226 nan 8.380 nan 0.000 0.532 83 Y N 2.169 122.406 120.300 -0.106 0.000 2.436 83 Y HA 0.256 4.806 4.550 0.000 0.000 0.336 83 Y C 0.778 176.598 175.900 -0.133 0.000 1.049 83 Y CA 0.162 58.187 58.100 -0.125 0.000 1.294 83 Y CB 0.428 38.879 38.460 -0.016 0.000 1.179 83 Y HN 0.610 nan 8.280 nan 0.000 0.520 84 E N 5.070 124.811 120.200 -0.765 0.000 2.228 84 E HA -0.373 3.977 4.350 0.001 0.000 0.213 84 E C -0.111 176.290 176.600 -0.332 0.000 1.282 84 E CA 1.037 57.055 56.400 -0.637 0.000 0.707 84 E CB -1.142 27.983 29.700 -0.957 0.000 1.150 84 E HN 0.889 nan 8.360 nan 0.000 0.362 85 N N -1.937 116.606 118.700 -0.261 0.000 2.753 85 N HA -0.255 4.486 4.740 0.001 0.000 0.251 85 N C 0.669 176.106 175.510 -0.122 0.000 1.097 85 N CA 1.391 54.335 53.050 -0.176 0.000 0.786 85 N CB -1.842 36.564 38.487 -0.135 0.000 1.137 85 N HN 0.550 nan 8.380 nan 0.000 0.566 86 S N -0.615 115.021 115.700 -0.106 0.000 2.528 86 S HA 0.042 4.513 4.470 0.001 0.000 0.219 86 S C 0.862 175.445 174.600 -0.027 0.000 0.985 86 S CA 0.361 58.538 58.200 -0.039 0.000 0.914 86 S CB 0.225 63.439 63.200 0.023 0.000 0.776 86 S HN 0.311 nan 8.310 nan 0.000 0.526 87 N N 1.941 120.609 118.700 -0.053 0.000 2.708 87 N HA -0.127 4.613 4.740 0.001 0.000 0.251 87 N C -1.029 174.476 175.510 -0.008 0.000 1.123 87 N CA 1.082 54.107 53.050 -0.041 0.000 0.739 87 N CB -1.652 36.814 38.487 -0.035 0.000 1.113 87 N HN 0.577 nan 8.380 nan 0.000 0.561 88 N N 0.068 118.780 118.700 0.020 0.000 2.455 88 N HA 0.249 4.990 4.740 0.001 0.000 0.278 88 N C -0.127 175.439 175.510 0.093 0.000 1.291 88 N CA -0.618 52.459 53.050 0.046 0.000 0.780 88 N CB 1.904 40.418 38.487 0.045 0.000 1.520 88 N HN 0.087 nan 8.380 nan 0.000 0.486 89 R N 0.466 121.021 120.500 0.091 0.000 2.734 89 R HA 0.006 4.347 4.340 0.001 0.000 0.266 89 R C -0.402 176.011 176.300 0.187 0.000 1.044 89 R CA -0.146 56.034 56.100 0.134 0.000 1.128 89 R CB 0.246 30.604 30.300 0.096 0.000 1.010 89 R HN 0.569 nan 8.270 nan 0.000 0.461 90 Y N 3.473 123.817 120.300 0.073 0.000 2.805 90 Y HA -0.158 4.392 4.550 0.001 0.000 0.331 90 Y C 0.139 176.036 175.900 -0.005 0.000 1.241 90 Y CA 0.386 58.456 58.100 -0.050 0.000 1.546 90 Y CB 0.226 38.648 38.460 -0.064 0.000 1.248 90 Y HN 0.571 nan 8.280 nan 0.000 0.559 91 N N 4.642 123.095 118.700 -0.412 0.000 2.549 91 N HA 0.360 5.100 4.740 0.001 0.000 0.267 91 N C -0.311 174.863 175.510 -0.561 0.000 1.182 91 N CA 0.929 53.689 53.050 -0.483 0.000 1.019 91 N CB -0.398 37.678 38.487 -0.686 0.000 1.380 91 N HN 0.982 nan 8.380 nan 0.000 0.505 92 G N 0.078 108.813 108.800 -0.109 0.000 2.327 92 G HA2 0.228 4.189 3.960 0.001 0.000 0.291 92 G HA3 0.228 4.189 3.960 0.001 0.000 0.291 92 G C -1.581 173.446 174.900 0.211 0.000 1.290 92 G CA -0.332 44.825 45.100 0.096 0.000 0.857 92 G HN 0.515 nan 8.290 nan 0.000 0.520 93 S N -1.119 114.681 115.700 0.168 0.000 2.621 93 S HA 0.888 5.358 4.470 0.001 0.000 0.302 93 S C -0.564 173.968 174.600 -0.115 0.000 1.093 93 S CA -0.776 57.421 58.200 -0.004 0.000 1.017 93 S CB 1.825 65.005 63.200 -0.033 0.000 1.077 93 S HN 0.877 nan 8.310 nan 0.000 0.517 94 L N 1.371 122.321 121.223 -0.455 0.000 2.408 94 L HA 0.712 5.052 4.340 0.001 0.000 0.268 94 L C -1.456 175.011 176.870 -0.671 0.000 0.986 94 L CA -0.625 53.961 54.840 -0.423 0.000 0.820 94 L CB 1.544 43.515 42.059 -0.147 0.000 1.303 94 L HN 0.681 nan 8.230 nan 0.000 0.411 95 F N 2.343 122.204 119.950 -0.150 0.000 2.613 95 F HA 0.639 5.166 4.527 0.001 0.000 0.314 95 F C -0.402 175.437 175.800 0.064 0.000 1.075 95 F CA -0.845 57.161 58.000 0.010 0.000 0.945 95 F CB 2.022 41.002 39.000 -0.033 0.000 1.310 95 F HN 0.053 nan 8.300 nan 0.000 0.467 96 I N 1.668 122.467 120.570 0.382 0.000 2.509 96 I HA 0.756 4.927 4.170 0.001 0.000 0.293 96 I C -0.282 176.033 176.117 0.331 0.000 1.020 96 I CA -0.771 60.719 61.300 0.317 0.000 1.088 96 I CB 1.187 39.340 38.000 0.255 0.000 1.267 96 I HN 0.722 nan 8.210 nan 0.000 0.430 97 A N 6.278 129.254 122.820 0.260 0.000 2.437 97 A HA 0.940 5.260 4.320 0.001 0.000 0.292 97 A C -0.701 176.978 177.584 0.159 0.000 1.173 97 A CA -0.763 51.401 52.037 0.210 0.000 0.785 97 A CB 2.361 21.505 19.000 0.239 0.000 1.351 97 A HN 0.722 nan 8.150 nan 0.000 0.431 98 R N 0.210 120.785 120.500 0.125 0.000 2.621 98 R HA 0.352 4.692 4.340 0.001 0.000 0.284 98 R C -1.373 175.016 176.300 0.149 0.000 0.998 98 R CA -0.572 55.615 56.100 0.145 0.000 0.895 98 R CB 1.183 31.549 30.300 0.110 0.000 1.195 98 R HN 0.955 nan 8.270 nan 0.000 0.450 99 H N 2.692 121.840 119.070 0.130 0.000 2.683 99 H HA 0.012 4.569 4.556 0.001 0.000 0.339 99 H C 0.361 175.744 175.328 0.091 0.000 1.081 99 H CA 0.749 56.866 56.048 0.115 0.000 1.432 99 H CB 1.697 31.547 29.762 0.148 0.000 1.462 99 H HN 0.840 nan 8.280 nan 0.000 0.557 100 E N 3.687 123.954 120.200 0.111 0.000 2.070 100 E HA -0.159 4.192 4.350 0.001 0.000 0.197 100 E C 2.071 178.797 176.600 0.210 0.000 1.004 100 E CA 1.161 57.646 56.400 0.142 0.000 0.805 100 E CB 0.154 29.916 29.700 0.103 0.000 0.744 100 E HN 0.702 nan 8.360 nan 0.000 0.451 101 L N 0.300 121.734 121.223 0.352 0.000 2.127 101 L HA -0.185 4.156 4.340 0.001 0.000 0.211 101 L C 2.066 178.979 176.870 0.072 0.000 1.089 101 L CA 0.822 55.734 54.840 0.121 0.000 0.757 101 L CB -0.270 41.777 42.059 -0.019 0.000 0.899 101 L HN 0.269 nan 8.230 nan 0.000 0.434 102 L N -0.144 121.147 121.223 0.114 0.000 2.611 102 L HA -0.013 4.327 4.340 0.001 0.000 0.229 102 L C 2.388 179.299 176.870 0.069 0.000 1.137 102 L CA -0.059 54.821 54.840 0.067 0.000 0.901 102 L CB -0.327 41.781 42.059 0.081 0.000 1.098 102 L HN 0.401 nan 8.230 nan 0.000 0.456 103 Q N 0.350 120.197 119.800 0.078 0.000 2.172 103 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 103 Q C 0.453 176.474 176.000 0.034 0.000 0.964 103 Q CA 1.359 57.197 55.803 0.058 0.000 0.855 103 Q CB -0.260 28.512 28.738 0.057 0.000 0.918 103 Q HN 0.498 nan 8.270 nan 0.000 0.444 104 N N 0.461 119.177 118.700 0.026 0.000 2.671 104 N HA 0.292 5.032 4.740 0.001 0.000 0.303 104 N C -1.744 173.769 175.510 0.004 0.000 1.351 104 N CA -0.270 52.788 53.050 0.013 0.000 0.991 104 N CB 1.700 40.193 38.487 0.011 0.000 1.307 104 N HN -0.065 nan 8.380 nan 0.000 0.512 105 V N 1.685 121.600 119.914 0.003 0.000 2.623 105 V HA 0.243 4.363 4.120 0.001 0.000 0.304 105 V C -0.681 175.407 176.094 -0.010 0.000 1.054 105 V CA -1.215 61.079 62.300 -0.009 0.000 0.882 105 V CB 1.601 33.414 31.823 -0.018 0.000 1.002 105 V HN 0.429 nan 8.190 nan 0.000 0.424 106 N N 2.391 121.082 118.700 -0.014 0.000 2.467 106 N HA 0.174 4.915 4.740 0.001 0.000 0.262 106 N C 0.768 176.266 175.510 -0.020 0.000 1.234 106 N CA 0.280 53.322 53.050 -0.013 0.000 0.952 106 N CB 0.785 39.264 38.487 -0.012 0.000 1.158 106 N HN 0.681 nan 8.380 nan 0.000 0.463 107 D N -0.348 120.042 120.400 -0.016 0.000 2.311 107 D HA -0.186 4.455 4.640 0.001 0.000 0.212 107 D C 0.553 176.836 176.300 -0.028 0.000 0.972 107 D CA 1.480 55.468 54.000 -0.021 0.000 0.887 107 D CB -0.504 40.289 40.800 -0.012 0.000 0.915 107 D HN 0.761 nan 8.370 nan 0.000 0.497 108 D N -0.916 119.469 120.400 -0.025 0.000 2.593 108 D HA 0.196 4.837 4.640 0.001 0.000 0.241 108 D C 0.524 176.804 176.300 -0.033 0.000 1.257 108 D CA 0.102 54.086 54.000 -0.028 0.000 0.828 108 D CB -0.314 40.475 40.800 -0.017 0.000 1.049 108 D HN 0.263 nan 8.370 nan 0.000 0.490 109 S N -0.194 115.483 115.700 -0.039 0.000 2.587 109 S HA 0.081 4.551 4.470 0.001 0.000 0.260 109 S C 0.513 175.079 174.600 -0.055 0.000 1.353 109 S CA -0.268 57.906 58.200 -0.044 0.000 0.995 109 S CB 1.031 64.203 63.200 -0.047 0.000 0.912 109 S HN 0.234 nan 8.310 nan 0.000 0.568 113 R N 1.881 122.300 120.500 -0.135 0.000 2.083 113 R HA -0.089 4.252 4.340 0.001 0.000 0.237 113 R C 1.551 177.755 176.300 -0.161 0.000 1.137 113 R CA 2.388 58.409 56.100 -0.130 0.000 0.951 113 R CB -1.614 28.635 30.300 -0.085 0.000 0.851 113 R HN 0.544 nan 8.270 nan 0.000 0.434 114 N N 0.246 118.854 118.700 -0.153 0.000 2.270 114 N HA -0.071 4.670 4.740 0.001 0.000 0.181 114 N C 1.812 177.193 175.510 -0.215 0.000 1.016 114 N CA 1.360 54.315 53.050 -0.158 0.000 0.870 114 N CB -0.216 38.191 38.487 -0.132 0.000 0.979 114 N HN 0.349 nan 8.380 nan 0.000 0.431 115 L N 0.923 121.984 121.223 -0.270 0.000 2.017 115 L HA -0.076 4.264 4.340 0.001 0.000 0.208 115 L C 1.860 178.516 176.870 -0.357 0.000 1.073 115 L CA 1.266 55.891 54.840 -0.357 0.000 0.745 115 L CB -0.450 41.343 42.059 -0.444 0.000 0.894 115 L HN -0.061 nan 8.230 nan 0.000 0.432 116 I N -0.190 120.149 120.570 -0.384 0.000 2.315 116 I HA -0.267 3.904 4.170 0.001 0.000 0.248 116 I C 2.504 178.218 176.117 -0.672 0.000 1.117 116 I CA 1.299 62.240 61.300 -0.598 0.000 1.404 116 I CB -0.738 36.886 38.000 -0.627 0.000 1.071 116 I HN 0.323 nan 8.210 nan 0.000 0.419 117 K N 0.385 120.564 120.400 -0.368 0.000 2.044 117 K HA -0.192 4.129 4.320 0.001 0.000 0.210 117 K C 2.087 178.635 176.600 -0.086 0.000 1.049 117 K CA 1.917 58.105 56.287 -0.165 0.000 0.927 117 K CB -0.131 32.310 32.500 -0.098 0.000 0.713 117 K HN 0.172 nan 8.250 nan 0.000 0.443 118 V N 0.577 120.413 119.914 -0.130 0.000 2.358 118 V HA -0.154 3.966 4.120 0.001 0.000 0.246 118 V C 2.447 178.520 176.094 -0.034 0.000 1.047 118 V CA 2.077 64.328 62.300 -0.081 0.000 1.035 118 V CB -0.819 30.923 31.823 -0.135 0.000 0.658 118 V HN 0.631 nan 8.190 nan 0.000 0.452 119 G N -0.469 108.281 108.800 -0.084 0.000 2.421 119 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 119 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 119 G C 1.431 176.528 174.900 0.329 0.000 1.171 119 G CA 0.710 45.882 45.100 0.120 0.000 0.775 119 G HN 0.390 nan 8.290 nan 0.000 0.543 120 F N 2.408 122.396 119.950 0.064 0.000 2.161 120 F HA -0.121 4.406 4.527 0.001 0.000 0.300 120 F C 3.145 178.969 175.800 0.041 0.000 1.089 120 F CA 1.008 59.033 58.000 0.043 0.000 1.282 120 F CB -1.074 37.936 39.000 0.016 0.000 1.010 120 F HN 0.321 nan 8.300 nan 0.000 0.485 121 S N -0.078 115.760 115.700 0.230 0.000 2.442 121 S HA -0.125 4.345 4.470 0.001 0.000 0.236 121 S C 1.709 176.392 174.600 0.140 0.000 1.007 121 S CA 0.929 59.216 58.200 0.145 0.000 0.965 121 S CB -0.759 62.501 63.200 0.099 0.000 0.773 121 S HN 0.447 nan 8.310 nan 0.000 0.504 122 L N 0.518 121.845 121.223 0.174 0.000 2.607 122 L HA 0.413 4.753 4.340 0.001 0.000 0.228 122 L C 0.238 177.171 176.870 0.106 0.000 1.123 122 L CA -0.255 54.688 54.840 0.172 0.000 0.890 122 L CB -0.171 42.007 42.059 0.200 0.000 1.103 122 L HN 0.215 nan 8.230 nan 0.000 0.468 123 L N 2.020 123.295 121.223 0.087 0.000 2.490 123 L HA 0.018 4.359 4.340 0.001 0.000 0.274 123 L C 0.253 177.105 176.870 -0.030 0.000 1.201 123 L CA 0.025 54.860 54.840 -0.009 0.000 0.869 123 L CB 0.104 42.158 42.059 -0.007 0.000 1.123 123 L HN 0.350 nan 8.230 nan 0.000 0.484 124 N N -0.037 118.608 118.700 -0.091 0.000 3.002 124 N HA 0.306 5.046 4.740 0.001 0.000 0.331 124 N C -0.613 174.831 175.510 -0.110 0.000 1.384 124 N CA -0.950 52.047 53.050 -0.088 0.000 0.780 124 N CB 1.177 39.597 38.487 -0.112 0.000 1.492 124 N HN 0.274 nan 8.380 nan 0.000 0.608 125 S N -1.311 114.334 115.700 -0.092 0.000 2.481 125 S HA 0.622 5.092 4.470 0.001 0.000 0.243 125 S C 0.152 174.698 174.600 -0.089 0.000 1.152 125 S CA -0.132 58.020 58.200 -0.080 0.000 1.168 125 S CB -1.003 62.169 63.200 -0.047 0.000 0.835 125 S HN 1.088 nan 8.310 nan 0.000 0.474 126 G N 1.079 109.786 108.800 -0.155 0.000 2.675 126 G HA2 -0.130 3.830 3.960 0.001 0.000 0.686 126 G HA3 -0.130 3.830 3.960 0.001 0.000 0.686 126 G C -1.141 173.677 174.900 -0.136 0.000 1.215 126 G CA -1.154 43.857 45.100 -0.148 0.000 0.777 126 G HN 0.200 nan 8.290 nan 0.000 0.638 127 Y N 1.274 121.587 120.300 0.021 0.000 2.301 127 Y HA 0.469 5.020 4.550 0.001 0.000 0.325 127 Y C 1.164 177.076 175.900 0.020 0.000 1.203 127 Y CA -0.025 58.093 58.100 0.030 0.000 1.255 127 Y CB 1.069 39.554 38.460 0.041 0.000 1.232 127 Y HN 0.865 nan 8.280 nan 0.000 0.501 128 D N 0.502 121.021 120.400 0.199 0.000 2.377 128 D HA 0.130 4.770 4.640 0.001 0.000 0.245 128 D C 0.539 176.894 176.300 0.092 0.000 1.196 128 D CA -0.435 53.630 54.000 0.109 0.000 0.962 128 D CB 0.827 41.673 40.800 0.076 0.000 1.127 128 D HN 0.452 nan 8.370 nan 0.000 0.471 129 K N 0.019 120.454 120.400 0.057 0.000 2.063 129 K HA -0.249 4.072 4.320 0.001 0.000 0.208 129 K C 1.702 178.319 176.600 0.028 0.000 1.048 129 K CA 1.714 58.025 56.287 0.040 0.000 0.928 129 K CB -0.406 32.110 32.500 0.028 0.000 0.713 129 K HN 0.477 nan 8.250 nan 0.000 0.442 130 N N 1.342 120.057 118.700 0.026 0.000 2.104 130 N HA -0.192 4.549 4.740 0.001 0.000 0.190 130 N C 1.444 176.953 175.510 -0.001 0.000 1.024 130 N CA 1.613 54.671 53.050 0.013 0.000 0.853 130 N CB 0.094 38.591 38.487 0.016 0.000 1.008 130 N HN 0.242 nan 8.380 nan 0.000 0.424 131 E N -0.489 119.715 120.200 0.006 0.000 2.152 131 E HA -0.073 4.277 4.350 0.001 0.000 0.192 131 E C 1.966 178.488 176.600 -0.129 0.000 0.983 131 E CA 0.771 57.142 56.400 -0.049 0.000 0.818 131 E CB 0.003 29.710 29.700 0.012 0.000 0.758 131 E HN 0.465 nan 8.360 nan 0.000 0.467 132 I N 1.309 121.840 120.570 -0.064 0.000 2.142 132 I HA -0.283 3.887 4.170 0.001 0.000 0.240 132 I C 2.591 178.681 176.117 -0.044 0.000 1.078 132 I CA 1.063 62.324 61.300 -0.064 0.000 1.343 132 I CB -0.361 37.651 38.000 0.021 0.000 1.046 132 I HN 0.077 nan 8.210 nan 0.000 0.405 133 A N 0.107 122.917 122.820 -0.017 0.000 1.903 133 A HA -0.325 3.996 4.320 0.001 0.000 0.219 133 A C 2.258 179.831 177.584 -0.018 0.000 1.191 133 A CA 2.040 54.073 52.037 -0.007 0.000 0.638 133 A CB -0.811 18.188 19.000 -0.001 0.000 0.823 133 A HN 0.520 nan 8.150 nan 0.000 0.451 134 Q N -0.823 118.955 119.800 -0.037 0.000 2.084 134 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 134 Q C 2.108 178.078 176.000 -0.050 0.000 0.978 134 Q CA 1.577 57.353 55.803 -0.045 0.000 0.844 134 Q CB -0.307 28.397 28.738 -0.056 0.000 0.898 134 Q HN 0.772 nan 8.270 nan 0.000 0.426 135 I N -0.137 120.383 120.570 -0.084 0.000 2.179 135 I HA -0.266 3.905 4.170 0.001 0.000 0.242 135 I C 2.181 178.313 176.117 0.025 0.000 1.088 135 I CA 0.928 62.190 61.300 -0.063 0.000 1.357 135 I CB -0.245 37.660 38.000 -0.158 0.000 1.051 135 I HN 0.039 nan 8.210 nan 0.000 0.409 136 V N 0.971 120.901 119.914 0.027 0.000 2.427 136 V HA -0.261 3.859 4.120 0.001 0.000 0.248 136 V C 2.690 178.826 176.094 0.072 0.000 1.051 136 V CA 1.830 64.172 62.300 0.069 0.000 1.048 136 V CB -1.101 30.757 31.823 0.057 0.000 0.666 136 V HN 0.486 nan 8.190 nan 0.000 0.456 137 A N 0.057 122.900 122.820 0.038 0.000 1.902 137 A HA -0.223 4.097 4.320 0.001 0.000 0.217 137 A C 2.405 180.010 177.584 0.035 0.000 1.181 137 A CA 1.743 53.798 52.037 0.031 0.000 0.623 137 A CB -0.510 18.494 19.000 0.008 0.000 0.818 137 A HN 0.476 nan 8.150 nan 0.000 0.443 138 R N -0.636 119.876 120.500 0.021 0.000 2.105 138 R HA -0.089 4.251 4.340 0.001 0.000 0.239 138 R C 1.990 178.347 176.300 0.096 0.000 1.135 138 R CA 1.515 57.608 56.100 -0.011 0.000 0.967 138 R CB -0.531 29.735 30.300 -0.055 0.000 0.861 138 R HN 0.606 nan 8.270 nan 0.000 0.442 139 I N -0.226 120.486 120.570 0.237 0.000 2.142 139 I HA -0.210 3.960 4.170 0.001 0.000 0.240 139 I C 2.570 178.893 176.117 0.343 0.000 1.078 139 I CA 1.638 63.203 61.300 0.441 0.000 1.343 139 I CB -0.726 37.500 38.000 0.376 0.000 1.046 139 I HN 0.297 nan 8.210 nan 0.000 0.405 140 G N 0.767 109.679 108.800 0.188 0.000 2.422 140 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 140 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 140 G C 1.656 176.622 174.900 0.110 0.000 1.146 140 G CA 0.436 45.611 45.100 0.126 0.000 0.769 140 G HN 0.290 nan 8.290 nan 0.000 0.547 141 L N 0.426 121.698 121.223 0.081 0.000 2.492 141 L HA 0.202 4.542 4.340 0.001 0.000 0.223 141 L C 2.166 179.057 176.870 0.036 0.000 1.132 141 L CA 0.389 55.250 54.840 0.036 0.000 0.850 141 L CB -0.170 41.881 42.059 -0.013 0.000 0.966 141 L HN 0.365 nan 8.230 nan 0.000 0.454 142 G N 1.141 110.009 108.800 0.113 0.000 2.203 142 G HA2 -0.311 3.649 3.960 0.001 0.000 0.263 142 G HA3 -0.311 3.649 3.960 0.001 0.000 0.263 142 G C 0.291 174.954 174.900 -0.395 0.000 1.012 142 G CA 0.134 45.309 45.100 0.124 0.000 0.749 142 G HN 0.342 nan 8.290 nan 0.000 0.512 143 I N 1.030 121.308 120.570 -0.486 0.000 2.474 143 I HA 0.471 4.641 4.170 0.001 0.000 0.287 143 I C 1.467 176.980 176.117 -1.006 0.000 1.048 143 I CA 0.047 61.013 61.300 -0.556 0.000 1.383 143 I CB 1.091 38.920 38.000 -0.285 0.000 1.412 143 I HN 0.145 nan 8.210 nan 0.000 0.531 144 G N 5.105 113.451 108.800 -0.758 0.000 2.588 144 G HA2 0.499 4.460 3.960 0.001 0.000 0.281 144 G HA3 0.499 4.460 3.960 0.001 0.000 0.281 144 G C -0.434 174.343 174.900 -0.205 0.000 1.236 144 G CA -0.750 44.080 45.100 -0.449 0.000 0.969 144 G HN 0.749 nan 8.290 nan 0.000 0.504 145 R N -2.439 118.016 120.500 -0.075 0.000 2.598 145 R HA 0.631 4.972 4.340 0.001 0.000 0.279 145 R C 0.346 176.610 176.300 -0.060 0.000 0.984 145 R CA -0.438 55.614 56.100 -0.080 0.000 0.999 145 R CB -0.163 30.079 30.300 -0.096 0.000 1.114 145 R HN 0.769 nan 8.270 nan 0.000 0.493 146 H N 0.085 119.117 119.070 -0.063 0.000 2.948 146 H HA 0.170 4.727 4.556 0.001 0.000 0.351 146 H C 1.533 176.840 175.328 -0.034 0.000 1.079 146 H CA 0.304 56.327 56.048 -0.042 0.000 1.407 146 H CB 0.065 29.804 29.762 -0.038 0.000 1.373 146 H HN 0.957 nan 8.280 nan 0.000 0.605 147 E N 0.959 121.152 120.200 -0.012 0.000 2.333 147 E HA -0.090 4.261 4.350 0.001 0.000 0.198 147 E C 1.903 178.507 176.600 0.008 0.000 1.007 147 E CA 1.979 58.382 56.400 0.005 0.000 0.845 147 E CB -1.226 28.483 29.700 0.015 0.000 0.766 147 E HN 1.012 nan 8.360 nan 0.000 0.507 148 D N 0.465 120.864 120.400 -0.002 0.000 2.149 148 D HA -0.043 4.597 4.640 0.001 0.000 0.206 148 D C 1.411 177.706 176.300 -0.009 0.000 0.967 148 D CA 0.441 54.444 54.000 0.005 0.000 0.848 148 D CB -0.565 40.237 40.800 0.003 0.000 0.998 148 D HN 0.407 nan 8.370 nan 0.000 0.474 149 N N 1.303 119.978 118.700 -0.041 0.000 2.301 149 N HA -0.071 4.670 4.740 0.001 0.000 0.267 149 N C -0.336 175.084 175.510 -0.150 0.000 1.304 149 N CA 0.198 53.203 53.050 -0.075 0.000 0.851 149 N CB 0.364 38.792 38.487 -0.098 0.000 1.070 149 N HN 0.226 nan 8.380 nan 0.000 0.483 150 N N 2.566 121.224 118.700 -0.071 0.000 2.378 150 N HA 0.046 4.786 4.740 0.001 0.000 0.243 150 N C -0.935 174.581 175.510 0.009 0.000 1.137 150 N CA 0.110 53.141 53.050 -0.032 0.000 0.862 150 N CB 0.137 38.737 38.487 0.189 0.000 1.116 150 N HN 0.638 nan 8.380 nan 0.000 0.499 151 E N 0.344 120.431 120.200 -0.189 0.000 2.133 151 E HA 0.271 4.622 4.350 0.001 0.000 0.274 151 E C -1.056 175.427 176.600 -0.196 0.000 0.930 151 E CA -0.424 55.927 56.400 -0.081 0.000 0.770 151 E CB 1.089 30.691 29.700 -0.164 0.000 1.104 151 E HN 0.126 nan 8.360 nan 0.000 0.403 152 Y N 1.856 122.257 120.300 0.168 0.000 2.350 152 Y HA 0.363 4.914 4.550 0.001 0.000 0.338 152 Y C 0.275 176.286 175.900 0.185 0.000 0.961 152 Y CA -0.915 57.316 58.100 0.219 0.000 1.100 152 Y CB 1.106 39.769 38.460 0.339 0.000 1.179 152 Y HN 0.383 nan 8.280 nan 0.000 0.454 153 I N 3.148 123.905 120.570 0.311 0.000 2.754 153 I HA -0.117 4.053 4.170 0.001 0.000 0.285 153 I C 1.537 177.836 176.117 0.304 0.000 1.166 153 I CA -0.186 61.274 61.300 0.267 0.000 1.417 153 I CB 0.723 38.841 38.000 0.197 0.000 1.382 153 I HN 0.977 nan 8.210 nan 0.000 0.588 154 C N 1.734 121.209 119.300 0.290 0.000 2.376 154 C HA -0.211 4.249 4.460 0.001 0.000 0.275 154 C C 2.841 177.950 174.990 0.197 0.000 1.200 154 C CA 1.172 60.345 59.018 0.258 0.000 1.756 154 C CB -1.888 25.978 27.740 0.210 0.000 2.050 154 C HN 0.946 nan 8.230 nan 0.000 0.460 155 S N 1.488 117.251 115.700 0.106 0.000 2.423 155 S HA -0.164 4.306 4.470 0.001 0.000 0.231 155 S C 1.604 176.238 174.600 0.057 0.000 1.014 155 S CA 1.574 59.781 58.200 0.013 0.000 0.965 155 S CB -0.792 62.368 63.200 -0.066 0.000 0.785 155 S HN 0.804 nan 8.310 nan 0.000 0.495 156 E N 0.411 120.697 120.200 0.142 0.000 2.150 156 E HA -0.052 4.299 4.350 0.001 0.000 0.193 156 E C 1.650 178.450 176.600 0.334 0.000 0.985 156 E CA 1.140 57.688 56.400 0.247 0.000 0.814 156 E CB -0.261 29.647 29.700 0.346 0.000 0.752 156 E HN 0.672 nan 8.360 nan 0.000 0.466 157 F N 1.049 121.092 119.950 0.154 0.000 2.113 157 F HA -0.167 4.360 4.527 0.001 0.000 0.297 157 F C 2.047 177.853 175.800 0.010 0.000 1.103 157 F CA 0.960 58.907 58.000 -0.088 0.000 1.248 157 F CB -0.318 38.608 39.000 -0.123 0.000 0.999 157 F HN -0.229 nan 8.300 nan 0.000 0.475 158 V N 1.025 120.927 119.914 -0.021 0.000 2.392 158 V HA -0.336 3.785 4.120 0.001 0.000 0.249 158 V C 2.175 178.359 176.094 0.151 0.000 1.059 158 V CA 2.217 64.516 62.300 -0.002 0.000 1.051 158 V CB -1.135 30.744 31.823 0.093 0.000 0.658 158 V HN 0.471 nan 8.190 nan 0.000 0.455 159 N N 0.007 118.787 118.700 0.134 0.000 2.171 159 N HA -0.162 4.579 4.740 0.001 0.000 0.184 159 N C 1.860 177.472 175.510 0.169 0.000 1.021 159 N CA 1.204 54.411 53.050 0.261 0.000 0.854 159 N CB -0.119 38.488 38.487 0.200 0.000 0.994 159 N HN 0.324 nan 8.380 nan 0.000 0.426 160 E N 0.220 120.454 120.200 0.055 0.000 2.058 160 E HA -0.169 4.181 4.350 0.001 0.000 0.194 160 E C 2.200 178.746 176.600 -0.090 0.000 0.997 160 E CA 0.975 57.378 56.400 0.005 0.000 0.801 160 E CB -0.767 28.939 29.700 0.010 0.000 0.746 160 E HN 0.467 nan 8.360 nan 0.000 0.450 161 C N 0.061 119.217 119.300 -0.240 0.000 2.413 161 C HA -0.147 4.314 4.460 0.001 0.000 0.277 161 C C 2.566 177.421 174.990 -0.224 0.000 1.228 161 C CA 0.563 59.399 59.018 -0.304 0.000 1.731 161 C CB -1.448 26.002 27.740 -0.482 0.000 2.042 161 C HN 0.320 nan 8.230 nan 0.000 0.468 162 F N 1.232 121.096 119.950 -0.142 0.000 2.171 162 F HA -0.113 4.414 4.527 0.001 0.000 0.300 162 F C 2.428 178.121 175.800 -0.179 0.000 1.090 162 F CA 1.857 59.758 58.000 -0.165 0.000 1.293 162 F CB -0.486 38.418 39.000 -0.160 0.000 1.013 162 F HN 0.218 nan 8.300 nan 0.000 0.486 163 K N 0.654 121.086 120.400 0.054 0.000 2.063 163 K HA -0.180 4.140 4.320 0.001 0.000 0.208 163 K C 1.945 178.521 176.600 -0.039 0.000 1.048 163 K CA 1.541 57.827 56.287 -0.001 0.000 0.928 163 K CB -0.055 32.463 32.500 0.030 0.000 0.713 163 K HN -0.010 nan 8.250 nan 0.000 0.442 164 K N 0.607 120.972 120.400 -0.058 0.000 2.551 164 K HA 0.041 4.362 4.320 0.001 0.000 0.192 164 K C 1.323 177.861 176.600 -0.104 0.000 1.027 164 K CA 0.950 57.194 56.287 -0.072 0.000 1.059 164 K CB -0.577 31.882 32.500 -0.069 0.000 0.831 164 K HN 0.596 nan 8.250 nan 0.000 0.508 165 I N -4.978 115.514 120.570 -0.130 0.000 4.009 165 I HA 0.508 4.678 4.170 0.001 0.000 0.331 165 I C 1.066 177.109 176.117 -0.124 0.000 1.462 165 I CA 0.193 61.407 61.300 -0.144 0.000 1.117 165 I CB 0.682 38.557 38.000 -0.207 0.000 1.091 165 I HN 0.211 nan 8.210 nan 0.000 0.410 166 G N 1.385 110.124 108.800 -0.102 0.000 2.234 166 G HA2 -0.225 3.735 3.960 0.001 0.000 0.235 166 G HA3 -0.225 3.735 3.960 0.001 0.000 0.235 166 G C 0.169 174.994 174.900 -0.124 0.000 0.997 166 G CA 0.042 45.083 45.100 -0.098 0.000 0.623 166 G HN 0.260 nan 8.290 nan 0.000 0.514 167 V N 2.218 122.040 119.914 -0.153 0.000 2.405 167 V HA 0.608 4.729 4.120 0.001 0.000 0.264 167 V C 0.747 176.662 176.094 -0.298 0.000 1.048 167 V CA 0.653 62.803 62.300 -0.250 0.000 0.966 167 V CB 0.421 32.052 31.823 -0.319 0.000 1.015 167 V HN 0.805 nan 8.190 nan 0.000 0.477 168 E N 4.947 124.995 120.200 -0.255 0.000 2.266 168 E HA 0.647 4.997 4.350 0.001 0.000 0.277 168 E C -1.043 175.394 176.600 -0.271 0.000 1.018 168 E CA -0.561 55.724 56.400 -0.192 0.000 0.840 168 E CB 1.154 30.811 29.700 -0.072 0.000 1.082 168 E HN 0.470 nan 8.360 nan 0.000 0.395 169 F N 0.057 120.005 119.950 -0.004 0.000 2.436 169 F HA 0.586 5.113 4.527 0.001 0.000 0.340 169 F C 1.213 176.990 175.800 -0.039 0.000 1.113 169 F CA -0.684 57.306 58.000 -0.016 0.000 1.022 169 F CB 1.253 40.221 39.000 -0.053 0.000 1.128 169 F HN 0.741 nan 8.300 nan 0.000 0.466 177 I N 4.153 124.279 120.570 -0.740 0.000 2.627 177 I HA 0.474 4.645 4.170 0.001 0.000 0.288 177 I C -1.856 173.821 176.117 -0.733 0.000 1.202 177 I CA -0.193 60.795 61.300 -0.519 0.000 1.050 177 I CB 0.913 38.768 38.000 -0.242 0.000 1.264 177 I HN 0.396 nan 8.210 nan 0.000 0.429 178 F N 7.664 127.525 119.950 -0.148 0.000 2.457 178 F HA 0.581 5.108 4.527 0.000 0.000 0.330 178 F C -1.578 174.148 175.800 -0.123 0.000 1.069 178 F CA -1.802 56.092 58.000 -0.177 0.000 1.009 178 F CB 0.274 39.175 39.000 -0.165 0.000 1.276 178 F HN 0.296 nan 8.300 nan 0.000 0.492 179 P HA -0.226 nan 4.420 nan 0.000 0.216 179 P C 1.449 178.673 177.300 -0.126 0.000 1.154 179 P CA 1.615 64.682 63.100 -0.055 0.000 0.865 179 P CB 0.211 31.917 31.700 0.011 0.000 0.789 180 E N -0.471 119.705 120.200 -0.039 0.000 2.114 180 E HA -0.263 4.087 4.350 0.001 0.000 0.199 180 E C 1.783 178.282 176.600 -0.169 0.000 1.008 180 E CA 1.807 58.151 56.400 -0.092 0.000 0.810 180 E CB -1.012 28.607 29.700 -0.134 0.000 0.739 180 E HN 0.411 nan 8.360 nan 0.000 0.456 181 H N -0.792 118.231 119.070 -0.078 0.000 2.421 181 H HA -0.019 4.537 4.556 0.000 0.000 0.298 181 H C 2.022 177.213 175.328 -0.228 0.000 1.087 181 H CA 1.562 57.547 56.048 -0.105 0.000 1.330 181 H CB -0.035 29.675 29.762 -0.086 0.000 1.388 181 H HN 0.224 nan 8.280 nan 0.000 0.526 182 I N 0.022 120.414 120.570 -0.297 0.000 2.233 182 I HA -0.178 3.992 4.170 0.001 0.000 0.243 182 I C 2.672 178.582 176.117 -0.346 0.000 1.093 182 I CA 0.751 61.698 61.300 -0.589 0.000 1.380 182 I CB -0.302 37.227 38.000 -0.785 0.000 1.067 182 I HN 0.292 nan 8.210 nan 0.000 0.413 183 A N 0.933 123.525 122.820 -0.380 0.000 1.908 183 A HA -0.194 4.127 4.320 0.001 0.000 0.218 183 A C 2.460 179.999 177.584 -0.075 0.000 1.181 183 A CA 2.081 53.906 52.037 -0.353 0.000 0.627 183 A CB -0.830 17.687 19.000 -0.805 0.000 0.818 183 A HN 0.441 nan 8.150 nan 0.000 0.445 184 A N -0.737 122.043 122.820 -0.067 0.000 2.119 184 A HA 0.027 4.347 4.320 0.001 0.000 0.216 184 A C 1.080 178.658 177.584 -0.010 0.000 1.152 184 A CA 0.591 52.622 52.037 -0.010 0.000 0.708 184 A CB -0.407 18.588 19.000 -0.009 0.000 0.805 184 A HN 0.534 nan 8.150 nan 0.000 0.460 185 D N -0.524 119.877 120.400 0.001 0.000 2.493 185 D HA 0.103 4.743 4.640 0.001 0.000 0.240 185 D C 1.360 177.621 176.300 -0.065 0.000 1.142 185 D CA 0.977 54.997 54.000 0.033 0.000 0.872 185 D CB 0.444 41.352 40.800 0.180 0.000 1.173 185 D HN 0.525 nan 8.370 nan 0.000 0.467 186 H N 3.334 122.315 119.070 -0.149 0.000 2.457 186 H HA -0.135 4.421 4.556 0.001 0.000 0.297 186 H C 1.452 176.557 175.328 -0.372 0.000 1.092 186 H CA 2.269 58.154 56.048 -0.272 0.000 1.309 186 H CB -0.700 28.863 29.762 -0.332 0.000 1.382 186 H HN 0.718 nan 8.280 nan 0.000 0.535 187 H N -1.258 117.717 119.070 -0.159 0.000 2.539 187 H HA 0.364 4.920 4.556 0.001 0.000 0.267 187 H C 0.072 175.132 175.328 -0.448 0.000 0.982 187 H CA 0.299 56.149 56.048 -0.329 0.000 1.146 187 H CB 0.706 30.178 29.762 -0.483 0.000 1.382 187 H HN 0.432 nan 8.280 nan 0.000 0.577 188 V N 2.822 122.623 119.914 -0.189 0.000 2.333 188 V HA 0.167 4.287 4.120 0.001 0.000 0.274 188 V C -0.256 175.781 176.094 -0.095 0.000 1.028 188 V CA -0.449 61.779 62.300 -0.121 0.000 0.851 188 V CB 0.971 32.771 31.823 -0.039 0.000 1.000 188 V HN 0.247 nan 8.190 nan 0.000 0.456 189 L N 7.738 128.915 121.223 -0.076 0.000 2.295 189 L HA 0.523 4.864 4.340 0.001 0.000 0.285 189 L C -2.422 174.379 176.870 -0.115 0.000 1.035 189 L CA -1.887 52.888 54.840 -0.107 0.000 0.806 189 L CB 1.759 43.780 42.059 -0.062 0.000 1.214 189 L HN 0.383 nan 8.230 nan 0.000 0.426 190 P HA 0.266 nan 4.420 nan 0.000 0.275 190 P C 0.160 177.422 177.300 -0.064 0.000 1.228 190 P CA -0.101 62.823 63.100 -0.293 0.000 0.786 190 P CB 1.440 32.698 31.700 -0.736 0.000 0.927 191 I N 0.669 121.285 120.570 0.076 0.000 3.366 191 I HA 0.356 4.526 4.170 0.001 0.000 0.267 191 I C 0.634 176.821 176.117 0.117 0.000 1.149 191 I CA 0.327 61.679 61.300 0.086 0.000 1.436 191 I CB 0.283 38.346 38.000 0.106 0.000 1.379 191 I HN 0.325 nan 8.210 nan 0.000 0.460 192 A N 0.479 123.418 122.820 0.199 0.000 2.605 192 A HA 0.462 4.783 4.320 0.001 0.000 0.294 192 A C -1.215 176.532 177.584 0.272 0.000 1.062 192 A CA -0.379 51.776 52.037 0.197 0.000 0.682 192 A CB 1.283 20.360 19.000 0.128 0.000 1.278 192 A HN 0.167 nan 8.150 nan 0.000 0.410 193 Q N 1.119 121.039 119.800 0.200 0.000 2.259 193 Q HA 0.619 4.960 4.340 0.001 0.000 0.249 193 Q C -1.019 174.945 176.000 -0.059 0.000 0.914 193 Q CA -0.449 55.313 55.803 -0.068 0.000 0.904 193 Q CB 0.687 29.344 28.738 -0.135 0.000 1.213 193 Q HN 0.647 nan 8.270 nan 0.000 0.428 194 I N 3.470 123.968 120.570 -0.120 0.000 2.352 194 I HA 0.128 4.299 4.170 0.001 0.000 0.290 194 I C 0.752 176.860 176.117 -0.015 0.000 1.036 194 I CA -0.258 61.048 61.300 0.010 0.000 1.336 194 I CB 0.971 39.028 38.000 0.095 0.000 1.407 194 I HN 0.770 nan 8.210 nan 0.000 0.497 195 E N 0.000 120.219 120.200 0.031 0.000 2.725 195 E HA 0.000 4.350 4.350 0.001 0.000 0.291 195 E CA 0.000 56.413 56.400 0.022 0.000 0.976 195 E CB 0.000 29.725 29.700 0.042 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440