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 1r5i_1_H DATA FIRST_RESID 0 DATA SEQUENCE SMKLRVENPK KAQKHFVQNL NNVVFTNKEL EDIYNLSNKE ETKEVLKLFK DATA SEQUENCE LKVNQFYRHA FGIVNDYNGL LEYKEIFNMM FLKLSVVFDT QRKEANNVEQ DATA SEQUENCE IKRNIAILDE IMAKADNDLS YFISQNKNFQ ELWDKAVKLT KEMKIKLKGQ DATA SEQUENCE KLDLRDGEVA INKVRELFGS DKNVKELWWF RSLLVKGVYL IKRYYEGDIE DATA SEQUENCE LKTTSDFAKA VFED 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.645 174.600 0.075 0.000 1.055 0 S CA 0.000 58.232 58.200 0.054 0.000 1.107 0 S CB 0.000 63.233 63.200 0.056 0.000 0.593 1 M N 3.165 122.810 119.600 0.075 0.000 2.465 1 M HA 0.577 5.057 4.480 0.001 0.000 0.316 1 M C -1.471 174.862 176.300 0.054 0.000 1.121 1 M CA -0.497 54.862 55.300 0.098 0.000 0.934 1 M CB 2.114 34.775 32.600 0.101 0.000 1.692 1 M HN 0.356 nan 8.290 nan 0.000 0.444 2 K N 4.421 124.860 120.400 0.066 0.000 2.350 2 K HA 0.479 4.799 4.320 0.001 0.000 0.279 2 K C -1.595 175.000 176.600 -0.007 0.000 1.027 2 K CA -0.288 56.023 56.287 0.040 0.000 0.969 2 K CB 0.464 33.006 32.500 0.069 0.000 0.954 2 K HN 0.706 nan 8.250 nan 0.000 0.474 3 L N 3.232 124.446 121.223 -0.015 0.000 2.334 3 L HA 0.406 4.746 4.340 0.001 0.000 0.270 3 L C 1.429 178.286 176.870 -0.022 0.000 1.018 3 L CA -1.136 53.674 54.840 -0.050 0.000 0.811 3 L CB 1.631 43.660 42.059 -0.051 0.000 1.271 3 L HN 0.698 nan 8.230 nan 0.000 0.443 4 R N 0.357 120.837 120.500 -0.033 0.000 2.148 4 R HA 0.050 4.390 4.340 0.001 0.000 0.227 4 R C -0.374 175.928 176.300 0.004 0.000 1.103 4 R CA 0.759 56.863 56.100 0.007 0.000 0.983 4 R CB 0.114 30.426 30.300 0.020 0.000 0.874 4 R HN 0.329 nan 8.270 nan 0.000 0.451 5 V N 2.477 122.381 119.914 -0.015 0.000 2.385 5 V HA 0.028 4.148 4.120 0.001 0.000 0.277 5 V C 0.590 176.676 176.094 -0.013 0.000 1.012 5 V CA -0.542 61.751 62.300 -0.013 0.000 0.832 5 V CB 1.525 33.335 31.823 -0.022 0.000 1.028 5 V HN 0.187 nan 8.190 nan 0.000 0.436 6 E N 2.914 123.111 120.200 -0.005 0.000 2.108 6 E HA -0.215 4.135 4.350 0.001 0.000 0.203 6 E C 0.327 176.927 176.600 -0.001 0.000 1.022 6 E CA 1.407 57.807 56.400 -0.001 0.000 0.823 6 E CB -0.109 29.593 29.700 0.004 0.000 0.744 6 E HN 0.621 nan 8.360 nan 0.000 0.456 7 N N 2.191 120.889 118.700 -0.004 0.000 2.976 7 N HA 0.263 5.003 4.740 0.001 0.000 0.255 7 N C -2.555 172.948 175.510 -0.012 0.000 1.312 7 N CA -1.234 51.815 53.050 -0.002 0.000 0.897 7 N CB 1.308 39.792 38.487 -0.006 0.000 1.184 7 N HN 0.013 nan 8.380 nan 0.000 0.497 8 P HA 0.008 nan 4.420 nan 0.000 0.266 8 P C -0.005 177.243 177.300 -0.085 0.000 1.193 8 P CA 0.318 63.408 63.100 -0.017 0.000 0.770 8 P CB 1.043 32.782 31.700 0.064 0.000 0.836 9 K N 2.020 122.320 120.400 -0.167 0.000 2.143 9 K HA 0.209 4.530 4.320 0.001 0.000 0.272 9 K C 0.201 176.481 176.600 -0.533 0.000 1.001 9 K CA -0.938 55.195 56.287 -0.256 0.000 0.915 9 K CB 0.783 33.172 32.500 -0.185 0.000 1.047 9 K HN 0.251 nan 8.250 nan 0.000 0.458 10 K N 1.754 121.752 120.400 -0.669 0.000 2.543 10 K HA -0.084 4.236 4.320 0.001 0.000 0.279 10 K C -0.844 175.274 176.600 -0.803 0.000 1.001 10 K CA 0.385 56.026 56.287 -1.076 0.000 1.088 10 K CB 0.219 32.382 32.500 -0.560 0.000 0.863 10 K HN 0.647 nan 8.250 nan 0.000 0.488 11 A N 4.109 126.354 122.820 -0.957 0.000 2.350 11 A HA 0.585 4.906 4.320 0.001 0.000 0.318 11 A C -1.089 176.355 177.584 -0.233 0.000 1.132 11 A CA -0.570 51.190 52.037 -0.462 0.000 0.811 11 A CB 1.372 20.031 19.000 -0.569 0.000 1.313 11 A HN 0.745 nan 8.150 nan 0.000 0.454 12 Q N -0.066 119.680 119.800 -0.091 0.000 2.389 12 Q HA 0.467 4.807 4.340 0.001 0.000 0.277 12 Q C -1.166 174.789 176.000 -0.075 0.000 1.082 12 Q CA -0.713 55.071 55.803 -0.032 0.000 0.810 12 Q CB 2.023 30.699 28.738 -0.104 0.000 1.374 12 Q HN 0.756 nan 8.270 nan 0.000 0.422 13 K N 1.929 122.275 120.400 -0.090 0.000 2.110 13 K HA 0.395 4.716 4.320 0.001 0.000 0.263 13 K C -0.271 176.119 176.600 -0.349 0.000 0.975 13 K CA -0.742 55.376 56.287 -0.283 0.000 0.895 13 K CB 1.208 33.418 32.500 -0.483 0.000 1.060 13 K HN 0.652 nan 8.250 nan 0.000 0.448 14 H N 1.827 120.899 119.070 0.004 0.000 2.520 14 H HA 0.119 4.676 4.556 0.001 0.000 0.284 14 H C -0.557 174.925 175.328 0.257 0.000 1.037 14 H CA -0.520 55.626 56.048 0.163 0.000 1.168 14 H CB -0.244 29.573 29.762 0.091 0.000 1.497 14 H HN 0.717 nan 8.280 nan 0.000 0.547 15 F N 0.305 120.274 119.950 0.033 0.000 3.004 15 F HA -0.207 4.320 4.527 0.001 0.000 0.264 15 F C 1.097 176.901 175.800 0.007 0.000 0.979 15 F CA 0.255 58.253 58.000 -0.003 0.000 0.896 15 F CB -1.871 37.127 39.000 -0.003 0.000 0.813 15 F HN 0.089 nan 8.300 nan 0.000 0.804 16 V N 1.471 121.421 119.914 0.060 0.000 3.121 16 V HA 0.043 4.163 4.120 0.001 0.000 0.344 16 V C 1.733 177.813 176.094 -0.023 0.000 1.390 16 V CA 0.854 63.181 62.300 0.046 0.000 1.177 16 V CB 0.205 32.066 31.823 0.063 0.000 1.163 16 V HN 0.537 nan 8.190 nan 0.000 0.484 17 Q N 1.571 121.325 119.800 -0.077 0.000 2.297 17 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 17 Q C 1.082 177.021 176.000 -0.103 0.000 0.962 17 Q CA 1.929 57.651 55.803 -0.135 0.000 0.879 17 Q CB -0.783 27.832 28.738 -0.204 0.000 0.947 17 Q HN 0.812 nan 8.270 nan 0.000 0.462 18 N N 0.557 119.225 118.700 -0.053 0.000 2.314 18 N HA 0.108 4.848 4.740 0.001 0.000 0.200 18 N C 0.075 175.566 175.510 -0.033 0.000 1.135 18 N CA -0.099 52.925 53.050 -0.043 0.000 0.835 18 N CB -0.188 38.286 38.487 -0.021 0.000 0.989 18 N HN 0.160 nan 8.380 nan 0.000 0.478 19 L N 0.487 121.692 121.223 -0.029 0.000 2.397 19 L HA 0.214 4.555 4.340 0.001 0.000 0.271 19 L C 0.686 177.535 176.870 -0.036 0.000 1.148 19 L CA -0.211 54.613 54.840 -0.027 0.000 0.825 19 L CB 0.620 42.667 42.059 -0.021 0.000 1.117 19 L HN 0.159 nan 8.230 nan 0.000 0.456 20 N N 1.694 120.371 118.700 -0.040 0.000 2.177 20 N HA 0.106 4.847 4.740 0.001 0.000 0.218 20 N C -0.270 175.208 175.510 -0.054 0.000 1.182 20 N CA 0.193 53.218 53.050 -0.043 0.000 0.882 20 N CB 0.550 39.014 38.487 -0.037 0.000 1.052 20 N HN 0.542 nan 8.380 nan 0.000 0.519 21 N N 0.746 119.400 118.700 -0.077 0.000 2.622 21 N HA 0.040 4.780 4.740 0.001 0.000 0.293 21 N C 1.210 176.601 175.510 -0.198 0.000 1.788 21 N CA 0.128 53.110 53.050 -0.114 0.000 0.860 21 N CB 1.239 39.674 38.487 -0.087 0.000 1.388 21 N HN -0.080 nan 8.380 nan 0.000 0.496 22 V N -2.279 117.502 119.914 -0.222 0.000 2.591 22 V HA 0.088 4.209 4.120 0.001 0.000 0.249 22 V C 1.227 176.980 176.094 -0.569 0.000 1.053 22 V CA 0.669 62.787 62.300 -0.303 0.000 1.068 22 V CB -0.360 31.362 31.823 -0.168 0.000 0.689 22 V HN 0.051 nan 8.190 nan 0.000 0.462 23 V N 1.915 121.406 119.914 -0.706 0.000 2.508 23 V HA 0.363 4.484 4.120 0.001 0.000 0.281 23 V C 0.041 175.966 176.094 -0.282 0.000 1.041 23 V CA -0.667 61.137 62.300 -0.826 0.000 1.016 23 V CB -0.175 31.081 31.823 -0.944 0.000 0.984 23 V HN 0.326 nan 8.190 nan 0.000 0.478 24 F N 5.175 125.285 119.950 0.268 0.000 2.529 24 F HA 0.338 4.865 4.527 0.001 0.000 0.365 24 F C 1.415 177.386 175.800 0.285 0.000 1.102 24 F CA 0.391 58.575 58.000 0.307 0.000 1.271 24 F CB 0.484 39.734 39.000 0.416 0.000 1.120 24 F HN 0.737 nan 8.300 nan 0.000 0.579 25 T N -0.875 113.850 114.554 0.285 0.000 2.788 25 T HA 0.146 4.496 4.350 0.001 0.000 0.287 25 T C 1.042 175.837 174.700 0.158 0.000 1.007 25 T CA -0.646 61.570 62.100 0.193 0.000 1.005 25 T CB 0.669 69.603 68.868 0.111 0.000 1.012 25 T HN 0.546 nan 8.240 nan 0.000 0.530 26 N N 0.247 119.005 118.700 0.097 0.000 2.149 26 N HA -0.092 4.649 4.740 0.001 0.000 0.188 26 N C 1.742 177.251 175.510 -0.003 0.000 1.019 26 N CA 1.319 54.391 53.050 0.036 0.000 0.857 26 N CB -0.309 38.200 38.487 0.036 0.000 0.997 26 N HN 0.705 nan 8.380 nan 0.000 0.426 27 K N 1.287 121.697 120.400 0.017 0.000 2.026 27 K HA -0.054 4.266 4.320 0.001 0.000 0.208 27 K C 1.575 178.157 176.600 -0.029 0.000 1.048 27 K CA 1.371 57.656 56.287 -0.003 0.000 0.929 27 K CB -0.115 32.394 32.500 0.015 0.000 0.713 27 K HN 0.235 nan 8.250 nan 0.000 0.439 28 E N 0.166 120.379 120.200 0.021 0.000 2.097 28 E HA -0.216 4.135 4.350 0.001 0.000 0.196 28 E C 2.041 178.558 176.600 -0.137 0.000 1.000 28 E CA 1.597 58.017 56.400 0.032 0.000 0.804 28 E CB -0.187 29.648 29.700 0.226 0.000 0.740 28 E HN 0.267 nan 8.360 nan 0.000 0.454 29 L N 0.918 122.021 121.223 -0.200 0.000 2.027 29 L HA -0.174 4.166 4.340 0.001 0.000 0.206 29 L C 2.537 178.897 176.870 -0.850 0.000 1.074 29 L CA 0.866 55.347 54.840 -0.598 0.000 0.745 29 L CB -0.340 41.414 42.059 -0.509 0.000 0.898 29 L HN 0.078 nan 8.230 nan 0.000 0.433 30 E N 0.225 120.156 120.200 -0.447 0.000 2.085 30 E HA -0.236 4.115 4.350 0.001 0.000 0.194 30 E C 1.792 178.286 176.600 -0.177 0.000 0.994 30 E CA 1.261 57.516 56.400 -0.242 0.000 0.801 30 E CB -0.324 29.346 29.700 -0.050 0.000 0.743 30 E HN 0.442 nan 8.360 nan 0.000 0.453 31 D N 0.419 120.721 120.400 -0.163 0.000 2.190 31 D HA -0.136 4.504 4.640 0.001 0.000 0.200 31 D C 2.065 178.281 176.300 -0.140 0.000 0.992 31 D CA 0.702 54.636 54.000 -0.111 0.000 0.854 31 D CB -0.173 40.579 40.800 -0.081 0.000 0.936 31 D HN 0.263 nan 8.370 nan 0.000 0.462 32 I N -0.409 120.001 120.570 -0.267 0.000 2.233 32 I HA -0.233 3.938 4.170 0.001 0.000 0.243 32 I C 2.170 178.243 176.117 -0.074 0.000 1.093 32 I CA 0.695 61.838 61.300 -0.262 0.000 1.380 32 I CB -0.415 37.267 38.000 -0.531 0.000 1.067 32 I HN 0.058 nan 8.210 nan 0.000 0.413 33 Y N 1.276 121.520 120.300 -0.094 0.000 2.256 33 Y HA -0.243 4.308 4.550 0.001 0.000 0.288 33 Y C 2.411 178.280 175.900 -0.051 0.000 1.155 33 Y CA 0.387 58.464 58.100 -0.038 0.000 1.203 33 Y CB -0.450 38.011 38.460 0.001 0.000 0.980 33 Y HN 0.312 nan 8.280 nan 0.000 0.530 34 N N 0.595 119.354 118.700 0.098 0.000 2.364 34 N HA -0.128 4.613 4.740 0.001 0.000 0.183 34 N C 1.655 177.169 175.510 0.007 0.000 1.022 34 N CA 0.922 53.997 53.050 0.041 0.000 0.883 34 N CB -0.336 38.161 38.487 0.016 0.000 0.965 34 N HN 0.432 nan 8.380 nan 0.000 0.438 35 L N 0.385 121.601 121.223 -0.012 0.000 2.141 35 L HA -0.028 4.312 4.340 0.001 0.000 0.209 35 L C 0.654 177.499 176.870 -0.040 0.000 1.094 35 L CA 0.640 55.459 54.840 -0.034 0.000 0.763 35 L CB -0.308 41.717 42.059 -0.057 0.000 0.908 35 L HN -0.072 nan 8.230 nan 0.000 0.437 36 S N 1.565 117.241 115.700 -0.040 0.000 4.183 36 S HA 0.034 4.505 4.470 0.001 0.000 0.195 36 S C 1.118 175.698 174.600 -0.033 0.000 1.421 36 S CA -0.348 57.818 58.200 -0.056 0.000 0.920 36 S CB -0.415 62.735 63.200 -0.083 0.000 1.525 36 S HN 0.459 nan 8.310 nan 0.000 0.447 37 N N 1.955 120.638 118.700 -0.027 0.000 2.395 37 N HA -0.043 4.697 4.740 0.001 0.000 0.175 37 N C 0.106 175.604 175.510 -0.020 0.000 1.029 37 N CA 0.260 53.299 53.050 -0.018 0.000 0.897 37 N CB -0.090 38.389 38.487 -0.013 0.000 0.991 37 N HN 0.332 nan 8.380 nan 0.000 0.441 38 K N 1.091 121.476 120.400 -0.025 0.000 2.414 38 K HA -0.034 4.287 4.320 0.001 0.000 0.272 38 K C 1.022 177.609 176.600 -0.023 0.000 0.993 38 K CA -0.031 56.243 56.287 -0.023 0.000 0.964 38 K CB 1.194 33.678 32.500 -0.026 0.000 0.925 38 K HN 0.219 nan 8.250 nan 0.000 0.487 39 E N 2.145 122.334 120.200 -0.018 0.000 2.077 39 E HA -0.227 4.124 4.350 0.001 0.000 0.193 39 E C 0.661 177.250 176.600 -0.019 0.000 0.989 39 E CA 1.448 57.838 56.400 -0.017 0.000 0.800 39 E CB 0.244 29.936 29.700 -0.013 0.000 0.746 39 E HN 0.498 nan 8.360 nan 0.000 0.452 40 E N -0.302 119.886 120.200 -0.020 0.000 2.401 40 E HA -0.119 4.231 4.350 0.001 0.000 0.199 40 E C 1.612 178.196 176.600 -0.026 0.000 1.023 40 E CA 1.477 57.865 56.400 -0.020 0.000 0.859 40 E CB -0.032 29.657 29.700 -0.020 0.000 0.780 40 E HN 0.401 nan 8.360 nan 0.000 0.523 41 T N -3.208 111.327 114.554 -0.032 0.000 3.054 41 T HA 0.198 4.548 4.350 0.001 0.000 0.255 41 T C 1.356 176.032 174.700 -0.040 0.000 1.035 41 T CA -0.424 61.651 62.100 -0.042 0.000 0.941 41 T CB 0.195 69.029 68.868 -0.057 0.000 1.026 41 T HN -0.071 nan 8.240 nan 0.000 0.533 42 K N 1.168 121.549 120.400 -0.031 0.000 2.074 42 K HA -0.121 4.200 4.320 0.001 0.000 0.209 42 K C 2.230 178.814 176.600 -0.026 0.000 1.048 42 K CA 1.556 57.826 56.287 -0.029 0.000 0.926 42 K CB -0.047 32.441 32.500 -0.021 0.000 0.713 42 K HN 0.293 nan 8.250 nan 0.000 0.444 43 E N 0.553 120.740 120.200 -0.020 0.000 2.072 43 E HA -0.126 4.225 4.350 0.001 0.000 0.191 43 E C 2.094 178.688 176.600 -0.010 0.000 0.985 43 E CA 0.662 57.054 56.400 -0.014 0.000 0.801 43 E CB -0.412 29.282 29.700 -0.010 0.000 0.750 43 E HN 0.056 nan 8.360 nan 0.000 0.452 44 V N 1.512 121.419 119.914 -0.013 0.000 2.515 44 V HA -0.139 3.981 4.120 0.001 0.000 0.250 44 V C 2.331 178.433 176.094 0.013 0.000 1.058 44 V CA 0.929 63.228 62.300 -0.001 0.000 1.064 44 V CB -0.288 31.525 31.823 -0.018 0.000 0.675 44 V HN 0.249 nan 8.190 nan 0.000 0.461 45 L N -0.320 120.890 121.223 -0.020 0.000 2.127 45 L HA -0.230 4.110 4.340 0.001 0.000 0.211 45 L C 2.543 179.403 176.870 -0.015 0.000 1.089 45 L CA 2.046 56.872 54.840 -0.024 0.000 0.757 45 L CB -0.384 41.636 42.059 -0.066 0.000 0.899 45 L HN 0.402 nan 8.230 nan 0.000 0.434 46 K N -0.609 119.775 120.400 -0.026 0.000 2.025 46 K HA -0.185 4.136 4.320 0.001 0.000 0.207 46 K C 1.932 178.521 176.600 -0.017 0.000 1.049 46 K CA 0.936 57.199 56.287 -0.041 0.000 0.933 46 K CB -0.159 32.325 32.500 -0.028 0.000 0.714 46 K HN 0.119 nan 8.250 nan 0.000 0.438 47 L N 0.428 121.664 121.223 0.021 0.000 2.079 47 L HA -0.174 4.166 4.340 0.001 0.000 0.210 47 L C 2.153 179.064 176.870 0.068 0.000 1.081 47 L CA 1.527 56.390 54.840 0.038 0.000 0.752 47 L CB -0.767 41.322 42.059 0.049 0.000 0.896 47 L HN 0.103 nan 8.230 nan 0.000 0.433 48 F N 0.596 120.505 119.950 -0.069 0.000 2.075 48 F HA -0.234 4.294 4.527 0.001 0.000 0.297 48 F C 2.412 178.165 175.800 -0.078 0.000 1.113 48 F CA 1.704 59.669 58.000 -0.058 0.000 1.218 48 F CB -0.272 38.683 39.000 -0.076 0.000 0.984 48 F HN -0.027 nan 8.300 nan 0.000 0.472 49 K N -0.239 120.028 120.400 -0.222 0.000 2.063 49 K HA -0.198 4.123 4.320 0.001 0.000 0.208 49 K C 1.933 178.424 176.600 -0.182 0.000 1.048 49 K CA 1.524 57.588 56.287 -0.372 0.000 0.928 49 K CB -0.573 31.666 32.500 -0.434 0.000 0.713 49 K HN 0.207 nan 8.250 nan 0.000 0.442 50 L N 1.665 122.824 121.223 -0.106 0.000 2.079 50 L HA -0.183 4.157 4.340 0.001 0.000 0.210 50 L C 2.199 179.054 176.870 -0.026 0.000 1.081 50 L CA 1.732 56.547 54.840 -0.041 0.000 0.752 50 L CB -0.563 41.486 42.059 -0.015 0.000 0.896 50 L HN 0.058 nan 8.230 nan 0.000 0.433 51 K N -0.577 119.785 120.400 -0.064 0.000 2.025 51 K HA -0.048 4.272 4.320 0.001 0.000 0.207 51 K C 2.138 178.728 176.600 -0.017 0.000 1.049 51 K CA 1.085 57.350 56.287 -0.037 0.000 0.933 51 K CB -0.486 31.976 32.500 -0.064 0.000 0.714 51 K HN 0.160 nan 8.250 nan 0.000 0.438 52 V N 2.357 122.178 119.914 -0.154 0.000 2.287 52 V HA -0.289 3.831 4.120 0.001 0.000 0.248 52 V C 1.983 178.172 176.094 0.159 0.000 1.053 52 V CA 1.911 64.184 62.300 -0.045 0.000 1.027 52 V CB -0.582 31.184 31.823 -0.095 0.000 0.646 52 V HN 0.319 nan 8.190 nan 0.000 0.447 53 N N 0.003 118.746 118.700 0.072 0.000 2.069 53 N HA -0.223 4.518 4.740 0.001 0.000 0.191 53 N C 1.887 177.541 175.510 0.241 0.000 1.031 53 N CA 1.749 54.873 53.050 0.123 0.000 0.852 53 N CB -0.500 38.025 38.487 0.063 0.000 1.018 53 N HN 0.644 nan 8.380 nan 0.000 0.423 54 Q N -0.452 119.460 119.800 0.186 0.000 2.135 54 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 54 Q C 1.936 178.100 176.000 0.272 0.000 0.981 54 Q CA 1.122 57.041 55.803 0.194 0.000 0.856 54 Q CB -0.249 28.561 28.738 0.119 0.000 0.902 54 Q HN 0.375 nan 8.270 nan 0.000 0.425 55 F N 0.005 120.030 119.950 0.124 0.000 2.069 55 F HA -0.287 4.240 4.527 0.001 0.000 0.298 55 F C 1.718 177.636 175.800 0.197 0.000 1.113 55 F CA 1.669 59.719 58.000 0.084 0.000 1.214 55 F CB -0.347 38.646 39.000 -0.012 0.000 0.978 55 F HN 0.127 nan 8.300 nan 0.000 0.474 56 Y N 0.676 121.236 120.300 0.433 0.000 2.097 56 Y HA -0.253 4.297 4.550 0.001 0.000 0.282 56 Y C 2.598 178.799 175.900 0.500 0.000 1.152 56 Y CA 1.732 60.150 58.100 0.530 0.000 1.136 56 Y CB -0.755 38.049 38.460 0.574 0.000 0.975 56 Y HN -0.091 nan 8.280 nan 0.000 0.498 57 R N -0.804 120.027 120.500 0.551 0.000 2.127 57 R HA -0.193 4.147 4.340 0.001 0.000 0.238 57 R C 2.057 178.549 176.300 0.320 0.000 1.134 57 R CA 1.693 58.042 56.100 0.416 0.000 0.975 57 R CB -1.283 29.192 30.300 0.292 0.000 0.865 57 R HN 0.517 nan 8.270 nan 0.000 0.447 58 H N 0.500 119.652 119.070 0.137 0.000 2.357 58 H HA 0.070 4.626 4.556 0.001 0.000 0.301 58 H C 1.781 177.113 175.328 0.007 0.000 1.082 58 H CA 1.838 57.900 56.048 0.023 0.000 1.342 58 H CB -0.012 29.678 29.762 -0.119 0.000 1.389 58 H HN 0.197 nan 8.280 nan 0.000 0.511 59 A N -0.016 122.785 122.820 -0.030 0.000 1.858 59 A HA -0.145 4.176 4.320 0.001 0.000 0.216 59 A C 2.191 179.874 177.584 0.166 0.000 1.190 59 A CA 1.626 53.630 52.037 -0.056 0.000 0.617 59 A CB -1.223 17.606 19.000 -0.285 0.000 0.827 59 A HN 0.489 nan 8.150 nan 0.000 0.443 60 F N 0.398 120.579 119.950 0.384 0.000 2.365 60 F HA 0.002 4.529 4.527 0.001 0.000 0.300 60 F C 2.540 178.409 175.800 0.115 0.000 1.090 60 F CA 0.665 58.822 58.000 0.261 0.000 1.408 60 F CB -0.407 38.733 39.000 0.234 0.000 1.060 60 F HN 0.316 nan 8.300 nan 0.000 0.534 61 G N 0.529 109.456 108.800 0.213 0.000 2.418 61 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 61 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 61 G C 1.725 176.653 174.900 0.047 0.000 1.158 61 G CA 0.814 45.969 45.100 0.092 0.000 0.771 61 G HN 0.348 nan 8.290 nan 0.000 0.545 62 I N 0.776 121.361 120.570 0.024 0.000 2.226 62 I HA -0.147 4.024 4.170 0.001 0.000 0.245 62 I C 2.831 179.024 176.117 0.127 0.000 1.100 62 I CA 1.125 62.490 61.300 0.108 0.000 1.374 62 I CB -0.179 37.868 38.000 0.080 0.000 1.057 62 I HN 0.185 nan 8.210 nan 0.000 0.413 63 V N -0.292 119.669 119.914 0.078 0.000 2.871 63 V HA -0.144 3.976 4.120 0.001 0.000 0.256 63 V C 1.943 177.948 176.094 -0.147 0.000 1.082 63 V CA 1.821 64.057 62.300 -0.106 0.000 1.105 63 V CB -0.667 31.076 31.823 -0.133 0.000 0.713 63 V HN 0.474 nan 8.190 nan 0.000 0.473 64 N N 0.007 118.693 118.700 -0.023 0.000 2.270 64 N HA -0.153 4.588 4.740 0.001 0.000 0.181 64 N C 1.370 176.819 175.510 -0.101 0.000 1.016 64 N CA 1.662 54.691 53.050 -0.033 0.000 0.870 64 N CB 0.002 38.508 38.487 0.032 0.000 0.979 64 N HN 0.586 nan 8.380 nan 0.000 0.431 65 D N -0.998 119.296 120.400 -0.177 0.000 2.338 65 D HA 0.018 4.658 4.640 0.001 0.000 0.208 65 D C 0.012 175.972 176.300 -0.565 0.000 0.997 65 D CA 0.597 54.366 54.000 -0.384 0.000 0.880 65 D CB 0.252 40.652 40.800 -0.667 0.000 0.980 65 D HN 0.296 nan 8.370 nan 0.000 0.509 66 Y N 0.639 120.928 120.300 -0.018 0.000 2.713 66 Y HA 0.132 4.682 4.550 0.001 0.000 0.269 66 Y C 0.907 176.577 175.900 -0.383 0.000 1.106 66 Y CA -0.649 57.389 58.100 -0.105 0.000 1.174 66 Y CB -0.591 37.773 38.460 -0.161 0.000 1.186 66 Y HN -0.099 nan 8.280 nan 0.000 0.555 67 N N -0.822 117.634 118.700 -0.407 0.000 2.573 67 N HA -0.078 4.662 4.740 0.001 0.000 0.187 67 N C 1.749 176.960 175.510 -0.497 0.000 1.107 67 N CA 1.136 53.698 53.050 -0.813 0.000 0.918 67 N CB -0.282 37.903 38.487 -0.503 0.000 0.966 67 N HN 0.328 nan 8.380 nan 0.000 0.448 68 G N -0.720 107.774 108.800 -0.509 0.000 3.042 68 G HA2 0.122 4.082 3.960 0.001 0.000 0.212 68 G HA3 0.122 4.082 3.960 0.001 0.000 0.212 68 G C -0.107 174.289 174.900 -0.839 0.000 1.166 68 G CA -0.288 44.123 45.100 -1.149 0.000 0.767 68 G HN 0.314 nan 8.290 nan 0.000 0.546 69 L N 1.789 122.525 121.223 -0.811 0.000 2.262 69 L HA 0.380 4.720 4.340 0.001 0.000 0.288 69 L C 1.400 178.051 176.870 -0.366 0.000 1.035 69 L CA -0.789 53.465 54.840 -0.976 0.000 0.820 69 L CB 1.046 42.346 42.059 -1.265 0.000 1.204 69 L HN -0.057 nan 8.230 nan 0.000 0.424 70 L N 3.137 124.181 121.223 -0.298 0.000 2.085 70 L HA -0.238 4.102 4.340 0.001 0.000 0.218 70 L C 1.427 178.125 176.870 -0.286 0.000 1.080 70 L CA 2.031 56.749 54.840 -0.203 0.000 0.776 70 L CB -0.224 41.725 42.059 -0.184 0.000 0.891 70 L HN 0.811 nan 8.230 nan 0.000 0.437 71 E N -1.258 118.707 120.200 -0.392 0.000 2.478 71 E HA -0.195 4.156 4.350 0.001 0.000 0.198 71 E C 1.693 178.073 176.600 -0.366 0.000 1.046 71 E CA 0.820 56.897 56.400 -0.539 0.000 0.870 71 E CB -0.491 28.654 29.700 -0.925 0.000 0.818 71 E HN 0.793 nan 8.360 nan 0.000 0.527 72 Y N 0.715 120.834 120.300 -0.302 0.000 2.241 72 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 72 Y C 1.650 177.489 175.900 -0.102 0.000 1.166 72 Y CA 1.327 59.320 58.100 -0.178 0.000 1.203 72 Y CB -0.147 38.219 38.460 -0.156 0.000 0.977 72 Y HN -0.141 nan 8.280 nan 0.000 0.529 73 K N 0.284 120.112 120.400 -0.954 0.000 2.057 73 K HA -0.162 4.159 4.320 0.001 0.000 0.206 73 K C 2.229 178.665 176.600 -0.272 0.000 1.050 73 K CA 1.315 57.166 56.287 -0.726 0.000 0.935 73 K CB -0.151 31.919 32.500 -0.716 0.000 0.715 73 K HN 0.356 nan 8.250 nan 0.000 0.439 74 E N 0.931 120.959 120.200 -0.287 0.000 2.038 74 E HA -0.207 4.144 4.350 0.001 0.000 0.195 74 E C 2.016 178.585 176.600 -0.051 0.000 1.000 74 E CA 1.329 57.617 56.400 -0.186 0.000 0.803 74 E CB -0.124 29.385 29.700 -0.318 0.000 0.750 74 E HN 0.275 nan 8.360 nan 0.000 0.448 75 I N 0.236 120.789 120.570 -0.028 0.000 2.179 75 I HA -0.280 3.891 4.170 0.001 0.000 0.242 75 I C 2.415 178.577 176.117 0.075 0.000 1.088 75 I CA 1.016 62.352 61.300 0.060 0.000 1.357 75 I CB -0.358 37.694 38.000 0.086 0.000 1.051 75 I HN 0.065 nan 8.210 nan 0.000 0.409 76 F N 2.233 122.153 119.950 -0.050 0.000 2.046 76 F HA -0.294 4.233 4.527 0.001 0.000 0.297 76 F C 2.406 178.235 175.800 0.049 0.000 1.123 76 F CA 1.957 59.945 58.000 -0.020 0.000 1.199 76 F CB -0.457 38.510 39.000 -0.054 0.000 0.972 76 F HN 0.072 nan 8.300 nan 0.000 0.474 77 N N 0.050 118.838 118.700 0.146 0.000 2.104 77 N HA -0.196 4.545 4.740 0.001 0.000 0.190 77 N C 1.898 177.425 175.510 0.030 0.000 1.024 77 N CA 1.642 54.730 53.050 0.064 0.000 0.853 77 N CB -0.492 38.025 38.487 0.050 0.000 1.008 77 N HN 0.265 nan 8.380 nan 0.000 0.424 78 M N 0.437 120.054 119.600 0.028 0.000 2.108 78 M HA -0.076 4.405 4.480 0.001 0.000 0.261 78 M C 2.069 178.369 176.300 0.001 0.000 1.066 78 M CA 1.165 56.482 55.300 0.029 0.000 1.107 78 M CB -0.895 31.748 32.600 0.072 0.000 1.356 78 M HN 0.222 nan 8.290 nan 0.000 0.406 79 M N -1.215 118.354 119.600 -0.051 0.000 2.073 79 M HA -0.253 4.228 4.480 0.001 0.000 0.258 79 M C 2.149 178.422 176.300 -0.045 0.000 1.070 79 M CA 1.907 57.146 55.300 -0.102 0.000 1.103 79 M CB -0.642 31.730 32.600 -0.380 0.000 1.321 79 M HN 0.095 nan 8.290 nan 0.000 0.405 80 F N 0.204 120.090 119.950 -0.106 0.000 2.234 80 F HA -0.113 4.415 4.527 0.001 0.000 0.299 80 F C 2.137 177.924 175.800 -0.021 0.000 1.087 80 F CA 0.929 58.893 58.000 -0.059 0.000 1.340 80 F CB -0.450 38.422 39.000 -0.213 0.000 1.031 80 F HN 0.067 nan 8.300 nan 0.000 0.500 81 L N -0.289 120.993 121.223 0.099 0.000 2.131 81 L HA -0.221 4.120 4.340 0.001 0.000 0.210 81 L C 2.223 179.099 176.870 0.010 0.000 1.092 81 L CA 1.432 56.304 54.840 0.052 0.000 0.759 81 L CB -0.556 41.509 42.059 0.010 0.000 0.903 81 L HN 0.122 nan 8.230 nan 0.000 0.435 82 K N -0.105 120.281 120.400 -0.023 0.000 2.062 82 K HA -0.118 4.202 4.320 0.001 0.000 0.205 82 K C 2.096 178.596 176.600 -0.167 0.000 1.051 82 K CA 0.783 57.033 56.287 -0.063 0.000 0.941 82 K CB -0.115 32.366 32.500 -0.031 0.000 0.719 82 K HN 0.191 nan 8.250 nan 0.000 0.440 83 L N 1.020 122.071 121.223 -0.287 0.000 2.013 83 L HA -0.265 4.075 4.340 0.001 0.000 0.212 83 L C 2.500 178.953 176.870 -0.696 0.000 1.073 83 L CA 1.498 55.910 54.840 -0.713 0.000 0.753 83 L CB -0.421 41.041 42.059 -0.994 0.000 0.890 83 L HN 0.234 nan 8.230 nan 0.000 0.432 84 S N -0.940 114.650 115.700 -0.183 0.000 2.374 84 S HA -0.179 4.292 4.470 0.001 0.000 0.227 84 S C 1.873 176.481 174.600 0.015 0.000 1.037 84 S CA 1.634 59.892 58.200 0.096 0.000 1.024 84 S CB -0.183 63.235 63.200 0.364 0.000 0.861 84 S HN 0.345 nan 8.310 nan 0.000 0.456 85 V N 1.226 121.122 119.914 -0.030 0.000 2.358 85 V HA -0.104 4.017 4.120 0.001 0.000 0.246 85 V C 2.417 178.497 176.094 -0.023 0.000 1.047 85 V CA 1.661 63.954 62.300 -0.011 0.000 1.035 85 V CB -0.671 31.139 31.823 -0.023 0.000 0.658 85 V HN 0.414 nan 8.190 nan 0.000 0.452 86 V N -0.682 119.171 119.914 -0.103 0.000 2.407 86 V HA -0.216 3.905 4.120 0.001 0.000 0.248 86 V C 2.278 178.428 176.094 0.094 0.000 1.055 86 V CA 1.801 64.071 62.300 -0.050 0.000 1.049 86 V CB -0.787 30.961 31.823 -0.125 0.000 0.662 86 V HN 0.423 nan 8.190 nan 0.000 0.455 87 F N 0.730 120.640 119.950 -0.066 0.000 2.269 87 F HA -0.122 4.406 4.527 0.001 0.000 0.301 87 F C 2.199 177.970 175.800 -0.049 0.000 1.082 87 F CA 0.877 58.830 58.000 -0.077 0.000 1.360 87 F CB -1.036 37.840 39.000 -0.206 0.000 1.041 87 F HN 0.279 nan 8.300 nan 0.000 0.512 88 D N -0.496 119.997 120.400 0.155 0.000 2.117 88 D HA -0.136 4.505 4.640 0.001 0.000 0.197 88 D C 2.272 178.603 176.300 0.052 0.000 0.987 88 D CA 1.879 55.930 54.000 0.085 0.000 0.829 88 D CB -0.570 40.266 40.800 0.060 0.000 0.961 88 D HN 0.188 nan 8.370 nan 0.000 0.460 89 T N 0.373 114.956 114.554 0.049 0.000 2.770 89 T HA -0.166 4.185 4.350 0.001 0.000 0.263 89 T C 1.859 176.560 174.700 0.002 0.000 1.039 89 T CA 1.174 63.286 62.100 0.020 0.000 1.142 89 T CB -0.224 68.654 68.868 0.017 0.000 0.868 89 T HN 0.025 nan 8.240 nan 0.000 0.435 90 Q N 1.463 121.278 119.800 0.025 0.000 2.152 90 Q HA -0.065 4.275 4.340 0.001 0.000 0.206 90 Q C 2.222 178.175 176.000 -0.078 0.000 0.985 90 Q CA 1.611 57.383 55.803 -0.051 0.000 0.863 90 Q CB -0.271 28.478 28.738 0.018 0.000 0.904 90 Q HN 0.386 nan 8.270 nan 0.000 0.422 91 R N -0.191 120.288 120.500 -0.036 0.000 2.148 91 R HA -0.063 4.277 4.340 0.001 0.000 0.227 91 R C 1.630 177.906 176.300 -0.040 0.000 1.103 91 R CA 1.554 57.625 56.100 -0.048 0.000 0.983 91 R CB -0.004 30.282 30.300 -0.024 0.000 0.874 91 R HN 0.342 nan 8.270 nan 0.000 0.451 92 K N -0.534 119.849 120.400 -0.030 0.000 2.358 92 K HA 0.098 4.418 4.320 0.001 0.000 0.200 92 K C 0.027 176.606 176.600 -0.036 0.000 1.030 92 K CA 0.261 56.532 56.287 -0.027 0.000 1.097 92 K CB 0.881 33.373 32.500 -0.014 0.000 0.862 92 K HN -0.092 nan 8.250 nan 0.000 0.534 93 E N 0.902 121.071 120.200 -0.051 0.000 3.428 93 E HA 0.218 4.568 4.350 0.001 0.000 0.191 93 E C 0.404 176.949 176.600 -0.092 0.000 0.980 93 E CA -0.066 56.298 56.400 -0.060 0.000 1.305 93 E CB 1.199 30.867 29.700 -0.053 0.000 1.105 93 E HN 0.311 nan 8.360 nan 0.000 0.455 94 A N 0.606 123.368 122.820 -0.097 0.000 2.131 94 A HA -0.137 4.184 4.320 0.001 0.000 0.220 94 A C 1.455 178.968 177.584 -0.119 0.000 1.158 94 A CA 1.339 53.300 52.037 -0.128 0.000 0.665 94 A CB -0.282 18.658 19.000 -0.101 0.000 0.795 94 A HN 0.185 nan 8.150 nan 0.000 0.460 95 N N -1.041 117.607 118.700 -0.088 0.000 2.197 95 N HA 0.048 4.789 4.740 0.001 0.000 0.228 95 N C -0.178 175.293 175.510 -0.065 0.000 1.212 95 N CA -0.235 52.771 53.050 -0.074 0.000 0.883 95 N CB 0.308 38.763 38.487 -0.053 0.000 1.107 95 N HN 0.220 nan 8.380 nan 0.000 0.519 96 N N 1.879 120.536 118.700 -0.071 0.000 2.482 96 N HA 0.008 4.748 4.740 0.001 0.000 0.242 96 N C 1.384 176.857 175.510 -0.062 0.000 1.100 96 N CA -0.111 52.905 53.050 -0.056 0.000 0.946 96 N CB 0.821 39.278 38.487 -0.051 0.000 1.227 96 N HN 0.056 nan 8.380 nan 0.000 0.508 97 V N 2.690 122.573 119.914 -0.051 0.000 2.332 97 V HA -0.259 3.862 4.120 0.001 0.000 0.248 97 V C 1.857 177.929 176.094 -0.036 0.000 1.055 97 V CA 2.243 64.514 62.300 -0.047 0.000 1.038 97 V CB -0.802 31.001 31.823 -0.033 0.000 0.651 97 V HN 0.754 nan 8.190 nan 0.000 0.450 98 E N 0.345 120.529 120.200 -0.027 0.000 2.204 98 E HA -0.305 4.045 4.350 0.001 0.000 0.195 98 E C 2.150 178.739 176.600 -0.019 0.000 0.990 98 E CA 1.437 57.826 56.400 -0.018 0.000 0.821 98 E CB -0.449 29.242 29.700 -0.014 0.000 0.750 98 E HN 0.632 nan 8.360 nan 0.000 0.477 99 Q N 1.301 121.082 119.800 -0.031 0.000 2.123 99 Q HA -0.012 4.329 4.340 0.001 0.000 0.199 99 Q C 2.016 177.994 176.000 -0.038 0.000 0.966 99 Q CA 1.495 57.279 55.803 -0.032 0.000 0.845 99 Q CB -0.148 28.564 28.738 -0.043 0.000 0.907 99 Q HN 0.512 nan 8.270 nan 0.000 0.439 100 I N 0.098 120.626 120.570 -0.070 0.000 2.394 100 I HA -0.249 3.922 4.170 0.001 0.000 0.251 100 I C 2.037 178.163 176.117 0.015 0.000 1.136 100 I CA 1.066 62.309 61.300 -0.095 0.000 1.425 100 I CB -0.249 37.645 38.000 -0.176 0.000 1.079 100 I HN 0.141 nan 8.210 nan 0.000 0.425 101 K N 0.630 121.036 120.400 0.011 0.000 2.097 101 K HA -0.083 4.237 4.320 0.001 0.000 0.205 101 K C 2.280 178.905 176.600 0.041 0.000 1.050 101 K CA 0.963 57.270 56.287 0.034 0.000 0.938 101 K CB -0.110 32.399 32.500 0.016 0.000 0.718 101 K HN 0.313 nan 8.250 nan 0.000 0.442 102 R N 0.874 121.390 120.500 0.026 0.000 2.066 102 R HA -0.064 4.276 4.340 0.001 0.000 0.232 102 R C 2.020 178.347 176.300 0.045 0.000 1.131 102 R CA 1.210 57.326 56.100 0.026 0.000 0.955 102 R CB -0.376 29.931 30.300 0.012 0.000 0.851 102 R HN 0.198 nan 8.270 nan 0.000 0.432 103 N N 1.112 119.849 118.700 0.063 0.000 2.061 103 N HA -0.178 4.563 4.740 0.001 0.000 0.193 103 N C 1.888 177.480 175.510 0.137 0.000 1.030 103 N CA 1.324 54.440 53.050 0.109 0.000 0.856 103 N CB -0.342 38.244 38.487 0.165 0.000 1.023 103 N HN 0.227 nan 8.380 nan 0.000 0.424 104 I N 0.945 121.615 120.570 0.166 0.000 2.163 104 I HA -0.272 3.899 4.170 0.001 0.000 0.243 104 I C 2.258 178.418 176.117 0.072 0.000 1.085 104 I CA 1.160 62.542 61.300 0.137 0.000 1.347 104 I CB -0.325 37.759 38.000 0.140 0.000 1.044 104 I HN 0.091 nan 8.210 nan 0.000 0.408 105 A N 0.888 123.741 122.820 0.055 0.000 1.933 105 A HA -0.178 4.143 4.320 0.001 0.000 0.218 105 A C 2.274 179.874 177.584 0.026 0.000 1.175 105 A CA 1.511 53.567 52.037 0.032 0.000 0.628 105 A CB -0.770 18.244 19.000 0.023 0.000 0.814 105 A HN 0.404 nan 8.150 nan 0.000 0.444 106 I N -0.224 120.364 120.570 0.030 0.000 2.202 106 I HA -0.237 3.933 4.170 0.001 0.000 0.242 106 I C 2.270 178.404 176.117 0.029 0.000 1.091 106 I CA 1.003 62.315 61.300 0.020 0.000 1.368 106 I CB -0.376 37.631 38.000 0.012 0.000 1.058 106 I HN 0.284 nan 8.210 nan 0.000 0.410 107 L N 0.142 121.388 121.223 0.038 0.000 2.129 107 L HA -0.283 4.058 4.340 0.001 0.000 0.212 107 L C 2.293 179.236 176.870 0.121 0.000 1.087 107 L CA 1.401 56.300 54.840 0.099 0.000 0.757 107 L CB -0.832 41.258 42.059 0.052 0.000 0.896 107 L HN 0.400 nan 8.230 nan 0.000 0.434 108 D N 0.264 120.692 120.400 0.047 0.000 2.117 108 D HA -0.178 4.462 4.640 0.001 0.000 0.197 108 D C 1.932 178.211 176.300 -0.035 0.000 0.987 108 D CA 1.259 55.253 54.000 -0.009 0.000 0.829 108 D CB 0.210 41.005 40.800 -0.009 0.000 0.961 108 D HN 0.505 nan 8.370 nan 0.000 0.460 109 E N 0.340 120.534 120.200 -0.011 0.000 2.106 109 E HA -0.113 4.238 4.350 0.001 0.000 0.192 109 E C 2.484 179.071 176.600 -0.023 0.000 0.984 109 E CA 0.342 56.730 56.400 -0.020 0.000 0.806 109 E CB 0.042 29.736 29.700 -0.009 0.000 0.750 109 E HN 0.384 nan 8.360 nan 0.000 0.458 110 I N 1.169 121.743 120.570 0.008 0.000 2.163 110 I HA -0.305 3.865 4.170 0.001 0.000 0.243 110 I C 2.615 178.688 176.117 -0.075 0.000 1.085 110 I CA 1.312 62.621 61.300 0.015 0.000 1.347 110 I CB -0.234 37.858 38.000 0.154 0.000 1.044 110 I HN 0.145 nan 8.210 nan 0.000 0.408 111 M N 0.077 119.584 119.600 -0.155 0.000 2.159 111 M HA -0.191 4.289 4.480 0.001 0.000 0.263 111 M C 2.537 178.730 176.300 -0.178 0.000 1.063 111 M CA 1.919 57.031 55.300 -0.312 0.000 1.110 111 M CB -0.519 31.724 32.600 -0.594 0.000 1.374 111 M HN 0.318 nan 8.290 nan 0.000 0.411 112 A N 0.485 123.228 122.820 -0.128 0.000 1.877 112 A HA -0.203 4.118 4.320 0.001 0.000 0.216 112 A C 2.106 179.667 177.584 -0.037 0.000 1.186 112 A CA 2.014 54.010 52.037 -0.068 0.000 0.620 112 A CB -0.563 18.404 19.000 -0.055 0.000 0.822 112 A HN 0.313 nan 8.150 nan 0.000 0.443 113 K N 0.310 120.686 120.400 -0.039 0.000 2.063 113 K HA -0.072 4.248 4.320 0.001 0.000 0.208 113 K C 1.980 178.570 176.600 -0.017 0.000 1.048 113 K CA 1.761 58.031 56.287 -0.029 0.000 0.928 113 K CB -0.632 31.855 32.500 -0.021 0.000 0.713 113 K HN 0.348 nan 8.250 nan 0.000 0.442 114 A N 1.134 123.946 122.820 -0.012 0.000 1.865 114 A HA -0.218 4.103 4.320 0.001 0.000 0.217 114 A C 1.876 179.477 177.584 0.029 0.000 1.191 114 A CA 2.192 54.237 52.037 0.013 0.000 0.623 114 A CB -0.947 18.057 19.000 0.005 0.000 0.826 114 A HN 0.456 nan 8.150 nan 0.000 0.444 115 D N -0.544 119.890 120.400 0.057 0.000 2.123 115 D HA -0.174 4.467 4.640 0.001 0.000 0.196 115 D C 1.786 178.077 176.300 -0.015 0.000 0.992 115 D CA 1.619 55.643 54.000 0.039 0.000 0.833 115 D CB -0.566 40.279 40.800 0.076 0.000 0.954 115 D HN 0.631 nan 8.370 nan 0.000 0.455 116 N N 0.760 119.447 118.700 -0.023 0.000 2.013 116 N HA -0.172 4.568 4.740 0.001 0.000 0.195 116 N C 1.192 176.662 175.510 -0.066 0.000 1.051 116 N CA 1.893 54.914 53.050 -0.048 0.000 0.851 116 N CB -0.012 38.437 38.487 -0.063 0.000 1.044 116 N HN -0.120 nan 8.380 nan 0.000 0.422 117 D N -0.113 120.243 120.400 -0.074 0.000 2.158 117 D HA -0.170 4.470 4.640 0.001 0.000 0.197 117 D C 1.926 178.186 176.300 -0.066 0.000 0.995 117 D CA 0.740 54.666 54.000 -0.124 0.000 0.846 117 D CB -0.541 40.244 40.800 -0.024 0.000 0.941 117 D HN 0.334 nan 8.370 nan 0.000 0.456 118 L N 0.764 121.991 121.223 0.006 0.000 1.989 118 L HA -0.170 4.171 4.340 0.001 0.000 0.211 118 L C 2.090 178.886 176.870 -0.124 0.000 1.071 118 L CA 1.799 56.624 54.840 -0.025 0.000 0.749 118 L CB -0.742 41.245 42.059 -0.120 0.000 0.890 118 L HN -0.129 nan 8.230 nan 0.000 0.431 119 S N -1.343 114.279 115.700 -0.129 0.000 2.383 119 S HA -0.236 4.235 4.470 0.001 0.000 0.229 119 S C 1.823 176.366 174.600 -0.095 0.000 1.030 119 S CA 1.506 59.629 58.200 -0.128 0.000 1.002 119 S CB -0.768 62.385 63.200 -0.079 0.000 0.829 119 S HN 0.643 nan 8.310 nan 0.000 0.467 120 Y N 1.651 121.809 120.300 -0.237 0.000 2.114 120 Y HA -0.136 4.415 4.550 0.001 0.000 0.284 120 Y C 1.792 177.533 175.900 -0.264 0.000 1.143 120 Y CA 1.105 59.026 58.100 -0.297 0.000 1.135 120 Y CB -0.832 37.351 38.460 -0.460 0.000 0.980 120 Y HN 0.255 nan 8.280 nan 0.000 0.499 121 F N -0.366 119.429 119.950 -0.259 0.000 2.202 121 F HA -0.237 4.291 4.527 0.001 0.000 0.301 121 F C 2.304 177.911 175.800 -0.321 0.000 1.082 121 F CA 1.192 58.985 58.000 -0.345 0.000 1.313 121 F CB -0.392 38.465 39.000 -0.237 0.000 1.024 121 F HN 0.051 nan 8.300 nan 0.000 0.495 122 I N -0.345 120.157 120.570 -0.113 0.000 2.286 122 I HA -0.268 3.903 4.170 0.001 0.000 0.245 122 I C 2.604 178.676 176.117 -0.075 0.000 1.104 122 I CA 1.421 62.662 61.300 -0.098 0.000 1.397 122 I CB -0.559 37.351 38.000 -0.150 0.000 1.072 122 I HN 0.146 nan 8.210 nan 0.000 0.417 123 S N 0.300 115.913 115.700 -0.145 0.000 2.419 123 S HA -0.187 4.284 4.470 0.001 0.000 0.233 123 S C 1.823 176.330 174.600 -0.155 0.000 1.016 123 S CA 0.849 58.974 58.200 -0.125 0.000 0.974 123 S CB -0.245 62.882 63.200 -0.121 0.000 0.786 123 S HN 0.425 nan 8.310 nan 0.000 0.492 124 Q N 1.060 120.703 119.800 -0.261 0.000 2.425 124 Q HA 0.251 4.592 4.340 0.001 0.000 0.204 124 Q C 0.162 176.112 176.000 -0.082 0.000 0.933 124 Q CA 0.184 55.856 55.803 -0.217 0.000 0.939 124 Q CB -0.265 28.255 28.738 -0.363 0.000 1.044 124 Q HN 0.544 nan 8.270 nan 0.000 0.513 125 N N 1.572 120.253 118.700 -0.033 0.000 3.044 125 N HA 0.019 4.760 4.740 0.001 0.000 0.254 125 N C 0.872 176.447 175.510 0.108 0.000 1.253 125 N CA -0.043 53.034 53.050 0.044 0.000 0.944 125 N CB 0.547 39.066 38.487 0.053 0.000 1.217 125 N HN -0.120 nan 8.380 nan 0.000 0.498 126 K N 1.872 122.315 120.400 0.072 0.000 2.059 126 K HA -0.204 4.116 4.320 0.001 0.000 0.212 126 K C 1.283 177.957 176.600 0.122 0.000 1.050 126 K CA 1.245 57.581 56.287 0.082 0.000 0.927 126 K CB -0.188 32.345 32.500 0.056 0.000 0.714 126 K HN 0.559 nan 8.250 nan 0.000 0.447 127 N N -0.124 118.658 118.700 0.136 0.000 2.069 127 N HA -0.200 4.540 4.740 0.001 0.000 0.191 127 N C 1.991 177.647 175.510 0.243 0.000 1.031 127 N CA 1.365 54.514 53.050 0.165 0.000 0.852 127 N CB -0.260 38.321 38.487 0.157 0.000 1.018 127 N HN 0.176 nan 8.380 nan 0.000 0.423 128 F N 2.102 122.139 119.950 0.146 0.000 2.126 128 F HA -0.151 4.376 4.527 0.001 0.000 0.299 128 F C 2.540 178.503 175.800 0.271 0.000 1.096 128 F CA 1.457 59.579 58.000 0.203 0.000 1.255 128 F CB -0.397 38.643 39.000 0.067 0.000 0.997 128 F HN 0.131 nan 8.300 nan 0.000 0.479 129 Q N 0.079 119.990 119.800 0.186 0.000 2.061 129 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 129 Q C 2.141 178.215 176.000 0.123 0.000 0.984 129 Q CA 2.155 58.030 55.803 0.120 0.000 0.846 129 Q CB -0.380 28.435 28.738 0.128 0.000 0.902 129 Q HN 0.577 nan 8.270 nan 0.000 0.421 130 E N 0.600 120.874 120.200 0.122 0.000 2.051 130 E HA -0.184 4.167 4.350 0.001 0.000 0.192 130 E C 2.125 178.805 176.600 0.134 0.000 0.991 130 E CA 0.902 57.370 56.400 0.114 0.000 0.799 130 E CB -0.143 29.614 29.700 0.094 0.000 0.748 130 E HN 0.301 nan 8.360 nan 0.000 0.449 131 L N -0.379 120.943 121.223 0.166 0.000 2.017 131 L HA -0.184 4.156 4.340 0.001 0.000 0.208 131 L C 2.402 179.431 176.870 0.265 0.000 1.073 131 L CA 1.221 56.208 54.840 0.246 0.000 0.745 131 L CB -0.392 41.896 42.059 0.381 0.000 0.894 131 L HN 0.282 nan 8.230 nan 0.000 0.432 132 W N 1.349 122.621 121.300 -0.047 0.000 2.333 132 W HA -0.242 4.418 4.660 0.000 0.000 0.316 132 W C 2.359 178.871 176.519 -0.012 0.000 1.215 132 W CA 1.860 59.150 57.345 -0.093 0.000 1.278 132 W CB -0.156 29.108 29.460 -0.325 0.000 1.154 132 W HN 0.165 nan 8.180 nan 0.000 0.486 133 D N -0.177 120.374 120.400 0.252 0.000 2.133 133 D HA -0.256 4.385 4.640 0.001 0.000 0.195 133 D C 1.963 178.262 176.300 -0.001 0.000 0.997 133 D CA 1.852 55.935 54.000 0.139 0.000 0.840 133 D CB -0.573 40.313 40.800 0.143 0.000 0.947 133 D HN 0.205 nan 8.370 nan 0.000 0.452 134 K N 0.485 120.909 120.400 0.039 0.000 2.057 134 K HA -0.123 4.197 4.320 0.001 0.000 0.207 134 K C 1.998 178.539 176.600 -0.097 0.000 1.049 134 K CA 1.329 57.639 56.287 0.038 0.000 0.931 134 K CB -0.075 32.521 32.500 0.161 0.000 0.714 134 K HN 0.034 nan 8.250 nan 0.000 0.440 135 A N 0.679 123.319 122.820 -0.300 0.000 1.940 135 A HA -0.123 4.197 4.320 0.001 0.000 0.219 135 A C 2.208 179.540 177.584 -0.420 0.000 1.176 135 A CA 1.763 53.362 52.037 -0.730 0.000 0.631 135 A CB -0.588 17.764 19.000 -1.080 0.000 0.814 135 A HN 0.191 nan 8.150 nan 0.000 0.446 136 V N 0.226 119.940 119.914 -0.335 0.000 2.307 136 V HA -0.265 3.855 4.120 0.001 0.000 0.245 136 V C 2.483 178.392 176.094 -0.308 0.000 1.045 136 V CA 2.294 64.375 62.300 -0.366 0.000 1.024 136 V CB -0.749 30.856 31.823 -0.363 0.000 0.651 136 V HN 0.711 nan 8.190 nan 0.000 0.449 137 K N 0.229 120.504 120.400 -0.207 0.000 2.015 137 K HA -0.234 4.087 4.320 0.001 0.000 0.216 137 K C 2.128 178.632 176.600 -0.161 0.000 1.052 137 K CA 2.063 58.262 56.287 -0.146 0.000 0.937 137 K CB -0.336 32.122 32.500 -0.070 0.000 0.719 137 K HN 0.405 nan 8.250 nan 0.000 0.446 138 L N 0.322 121.419 121.223 -0.209 0.000 2.083 138 L HA -0.150 4.191 4.340 0.001 0.000 0.209 138 L C 2.477 179.143 176.870 -0.341 0.000 1.083 138 L CA 1.563 56.228 54.840 -0.292 0.000 0.752 138 L CB -0.724 40.933 42.059 -0.670 0.000 0.899 138 L HN 0.310 nan 8.230 nan 0.000 0.433 139 T N -0.441 113.888 114.554 -0.374 0.000 2.788 139 T HA -0.171 4.179 4.350 0.001 0.000 0.268 139 T C 1.929 176.435 174.700 -0.324 0.000 1.044 139 T CA 1.187 63.087 62.100 -0.334 0.000 1.139 139 T CB -0.066 68.612 68.868 -0.317 0.000 0.867 139 T HN 0.293 nan 8.240 nan 0.000 0.454 140 K N 0.931 121.129 120.400 -0.336 0.000 2.057 140 K HA -0.067 4.253 4.320 0.001 0.000 0.206 140 K C 2.468 178.967 176.600 -0.169 0.000 1.050 140 K CA 1.185 57.279 56.287 -0.320 0.000 0.935 140 K CB -0.079 32.251 32.500 -0.284 0.000 0.715 140 K HN 0.449 nan 8.250 nan 0.000 0.439 141 E N 0.686 120.840 120.200 -0.078 0.000 2.058 141 E HA -0.237 4.114 4.350 0.001 0.000 0.194 141 E C 1.995 178.631 176.600 0.059 0.000 0.997 141 E CA 1.326 57.742 56.400 0.027 0.000 0.801 141 E CB -0.119 29.666 29.700 0.141 0.000 0.746 141 E HN 0.271 nan 8.360 nan 0.000 0.450 142 M N 1.089 120.738 119.600 0.082 0.000 2.279 142 M HA -0.175 4.306 4.480 0.001 0.000 0.264 142 M C 2.218 178.528 176.300 0.016 0.000 1.062 142 M CA 1.257 56.617 55.300 0.101 0.000 1.099 142 M CB 0.092 32.749 32.600 0.096 0.000 1.394 142 M HN -0.118 nan 8.290 nan 0.000 0.426 143 K N 0.661 121.013 120.400 -0.080 0.000 2.097 143 K HA -0.162 4.159 4.320 0.001 0.000 0.206 143 K C 1.514 178.145 176.600 0.051 0.000 1.049 143 K CA 1.615 57.830 56.287 -0.120 0.000 0.933 143 K CB -0.155 32.172 32.500 -0.289 0.000 0.717 143 K HN 0.450 nan 8.250 nan 0.000 0.442 144 I N 0.605 121.206 120.570 0.052 0.000 2.206 144 I HA -0.198 3.973 4.170 0.001 0.000 0.239 144 I C 2.398 178.582 176.117 0.112 0.000 1.078 144 I CA 0.679 62.042 61.300 0.104 0.000 1.367 144 I CB -0.346 37.684 38.000 0.050 0.000 1.078 144 I HN 0.028 nan 8.210 nan 0.000 0.413 145 K N 1.134 121.579 120.400 0.076 0.000 2.144 145 K HA -0.173 4.147 4.320 0.001 0.000 0.209 145 K C 1.820 178.470 176.600 0.083 0.000 1.047 145 K CA 1.563 57.886 56.287 0.060 0.000 0.927 145 K CB -0.386 32.140 32.500 0.044 0.000 0.716 145 K HN 0.350 nan 8.250 nan 0.000 0.454 146 L N 0.898 122.200 121.223 0.131 0.000 2.645 146 L HA -0.021 4.320 4.340 0.001 0.000 0.234 146 L C 1.815 178.851 176.870 0.277 0.000 1.165 146 L CA -0.176 54.767 54.840 0.171 0.000 0.944 146 L CB -0.028 42.132 42.059 0.169 0.000 1.149 146 L HN 0.000 nan 8.230 nan 0.000 0.446 147 K N 1.669 122.204 120.400 0.224 0.000 2.052 147 K HA -0.191 4.130 4.320 0.001 0.000 0.215 147 K C 1.371 177.899 176.600 -0.121 0.000 1.053 147 K CA 1.947 58.292 56.287 0.096 0.000 0.934 147 K CB -0.412 32.115 32.500 0.046 0.000 0.717 147 K HN 0.259 nan 8.250 nan 0.000 0.450 148 G N 0.222 108.995 108.800 -0.046 0.000 4.250 148 G HA2 0.136 4.097 3.960 0.001 0.000 0.295 148 G HA3 0.136 4.097 3.960 0.001 0.000 0.295 148 G C -0.711 174.174 174.900 -0.025 0.000 1.081 148 G CA -0.485 44.571 45.100 -0.074 0.000 0.854 148 G HN 0.111 nan 8.290 nan 0.000 0.524 149 Q N 0.652 120.461 119.800 0.016 0.000 2.227 149 Q HA 0.282 4.622 4.340 0.001 0.000 0.245 149 Q C -0.260 175.753 176.000 0.023 0.000 0.926 149 Q CA -0.310 55.505 55.803 0.021 0.000 0.895 149 Q CB 2.045 30.804 28.738 0.036 0.000 1.230 149 Q HN 0.186 nan 8.270 nan 0.000 0.450 150 K N 1.917 122.322 120.400 0.009 0.000 2.416 150 K HA 0.195 4.516 4.320 0.001 0.000 0.283 150 K C -0.354 176.250 176.600 0.007 0.000 1.037 150 K CA 0.190 56.481 56.287 0.006 0.000 0.995 150 K CB 0.390 32.889 32.500 -0.001 0.000 0.938 150 K HN 0.349 nan 8.250 nan 0.000 0.475 151 L N 3.721 124.948 121.223 0.007 0.000 2.445 151 L HA 0.145 4.485 4.340 0.001 0.000 0.252 151 L C -0.339 176.513 176.870 -0.030 0.000 1.105 151 L CA -0.535 54.296 54.840 -0.015 0.000 0.943 151 L CB 0.805 42.862 42.059 -0.004 0.000 1.277 151 L HN 0.585 nan 8.230 nan 0.000 0.465 152 D N 3.353 123.736 120.400 -0.028 0.000 2.441 152 D HA 0.183 4.824 4.640 0.001 0.000 0.221 152 D C 0.630 176.906 176.300 -0.039 0.000 1.156 152 D CA -0.166 53.822 54.000 -0.021 0.000 0.896 152 D CB 1.072 41.868 40.800 -0.008 0.000 1.028 152 D HN 0.421 nan 8.370 nan 0.000 0.509 153 L N 3.277 124.463 121.223 -0.061 0.000 2.653 153 L HA 0.244 4.585 4.340 0.001 0.000 0.231 153 L C 2.296 179.181 176.870 0.025 0.000 1.153 153 L CA -0.349 54.436 54.840 -0.092 0.000 0.933 153 L CB 0.122 41.999 42.059 -0.304 0.000 1.175 153 L HN 0.165 nan 8.230 nan 0.000 0.473 154 R N 1.416 121.935 120.500 0.031 0.000 2.117 154 R HA -0.181 4.159 4.340 0.001 0.000 0.243 154 R C 1.352 177.691 176.300 0.065 0.000 1.143 154 R CA 1.954 58.086 56.100 0.053 0.000 0.968 154 R CB -0.063 30.258 30.300 0.034 0.000 0.863 154 R HN 0.506 nan 8.270 nan 0.000 0.444 155 D N -1.553 118.880 120.400 0.055 0.000 2.342 155 D HA 0.050 4.690 4.640 0.001 0.000 0.221 155 D C 0.925 177.273 176.300 0.081 0.000 1.101 155 D CA 0.627 54.662 54.000 0.058 0.000 0.837 155 D CB 0.156 40.980 40.800 0.040 0.000 0.938 155 D HN 0.259 nan 8.370 nan 0.000 0.508 156 G N 0.734 109.606 108.800 0.121 0.000 2.212 156 G HA2 -0.336 3.625 3.960 0.001 0.000 0.267 156 G HA3 -0.336 3.625 3.960 0.001 0.000 0.267 156 G C 0.840 175.823 174.900 0.139 0.000 1.002 156 G CA 0.620 45.833 45.100 0.189 0.000 0.729 156 G HN 0.418 nan 8.290 nan 0.000 0.517 157 E N -0.905 119.343 120.200 0.080 0.000 2.389 157 E HA 0.142 4.493 4.350 0.001 0.000 0.199 157 E C 2.560 179.181 176.600 0.035 0.000 0.978 157 E CA 0.722 57.157 56.400 0.058 0.000 0.912 157 E CB 0.057 29.783 29.700 0.043 0.000 0.907 157 E HN 0.422 nan 8.360 nan 0.000 0.494 158 V N 1.798 121.717 119.914 0.008 0.000 2.453 158 V HA -0.172 3.949 4.120 0.001 0.000 0.247 158 V C 2.507 178.582 176.094 -0.033 0.000 1.048 158 V CA 1.678 63.967 62.300 -0.019 0.000 1.049 158 V CB -0.852 30.944 31.823 -0.045 0.000 0.672 158 V HN 0.182 nan 8.190 nan 0.000 0.457 159 A N 1.066 123.850 122.820 -0.059 0.000 1.865 159 A HA -0.218 4.103 4.320 0.001 0.000 0.217 159 A C 2.076 179.673 177.584 0.021 0.000 1.191 159 A CA 2.410 54.415 52.037 -0.054 0.000 0.623 159 A CB -0.623 18.373 19.000 -0.006 0.000 0.826 159 A HN 0.513 nan 8.150 nan 0.000 0.444 160 I N 0.611 121.212 120.570 0.051 0.000 2.226 160 I HA -0.244 3.927 4.170 0.001 0.000 0.245 160 I C 1.979 178.115 176.117 0.031 0.000 1.100 160 I CA 1.782 63.105 61.300 0.039 0.000 1.374 160 I CB -1.057 36.971 38.000 0.047 0.000 1.057 160 I HN 0.360 nan 8.210 nan 0.000 0.413 161 N N 0.566 119.282 118.700 0.027 0.000 2.120 161 N HA -0.168 4.573 4.740 0.001 0.000 0.188 161 N C 1.845 177.368 175.510 0.022 0.000 1.024 161 N CA 0.664 53.727 53.050 0.022 0.000 0.852 161 N CB -0.067 38.429 38.487 0.015 0.000 1.003 161 N HN 0.223 nan 8.380 nan 0.000 0.424 162 K N 1.055 121.467 120.400 0.020 0.000 2.057 162 K HA -0.056 4.264 4.320 0.001 0.000 0.207 162 K C 2.011 178.655 176.600 0.073 0.000 1.049 162 K CA 0.729 57.035 56.287 0.032 0.000 0.931 162 K CB -0.514 31.999 32.500 0.022 0.000 0.714 162 K HN 0.071 nan 8.250 nan 0.000 0.440 163 V N 1.641 121.602 119.914 0.078 0.000 2.407 163 V HA -0.212 3.908 4.120 0.001 0.000 0.248 163 V C 2.452 178.628 176.094 0.137 0.000 1.055 163 V CA 1.499 63.877 62.300 0.130 0.000 1.049 163 V CB -0.395 31.454 31.823 0.043 0.000 0.662 163 V HN 0.224 nan 8.190 nan 0.000 0.455 164 R N 0.072 120.614 120.500 0.070 0.000 2.092 164 R HA -0.095 4.245 4.340 0.001 0.000 0.231 164 R C 2.201 178.518 176.300 0.028 0.000 1.119 164 R CA 1.199 57.329 56.100 0.049 0.000 0.970 164 R CB -0.320 29.998 30.300 0.031 0.000 0.864 164 R HN 0.654 nan 8.270 nan 0.000 0.440 165 E N 0.574 120.783 120.200 0.015 0.000 2.006 165 E HA -0.096 4.254 4.350 0.001 0.000 0.192 165 E C 2.183 178.733 176.600 -0.083 0.000 0.993 165 E CA 1.038 57.423 56.400 -0.025 0.000 0.808 165 E CB -0.155 29.531 29.700 -0.023 0.000 0.764 165 E HN 0.149 nan 8.360 nan 0.000 0.449 166 L N -0.539 120.619 121.223 -0.109 0.000 2.017 166 L HA -0.122 4.218 4.340 0.001 0.000 0.208 166 L C 1.756 178.220 176.870 -0.677 0.000 1.073 166 L CA 1.195 55.794 54.840 -0.401 0.000 0.745 166 L CB -0.170 41.639 42.059 -0.415 0.000 0.894 166 L HN 0.144 nan 8.230 nan 0.000 0.432 167 F N -1.093 118.845 119.950 -0.020 0.000 2.767 167 F HA 0.295 4.823 4.527 0.001 0.000 0.323 167 F C 1.576 177.363 175.800 -0.020 0.000 1.091 167 F CA -0.621 57.369 58.000 -0.016 0.000 1.192 167 F CB -0.249 38.750 39.000 -0.002 0.000 1.056 167 F HN -0.139 nan 8.300 nan 0.000 0.571 168 G N 0.661 109.530 108.800 0.114 0.000 2.624 168 G HA2 0.298 4.259 3.960 0.001 0.000 0.292 168 G HA3 0.298 4.259 3.960 0.001 0.000 0.292 168 G C 0.749 175.664 174.900 0.024 0.000 0.777 168 G CA 1.115 46.251 45.100 0.061 0.000 1.883 168 G HN 0.317 nan 8.290 nan 0.000 0.505 169 S N 1.185 116.899 115.700 0.023 0.000 2.081 169 S HA -0.115 4.356 4.470 0.001 0.000 0.143 169 S C -0.047 174.548 174.600 -0.008 0.000 0.663 169 S CA 0.113 58.312 58.200 -0.002 0.000 1.716 169 S CB -0.784 62.407 63.200 -0.015 0.000 1.038 169 S HN 0.555 nan 8.310 nan 0.000 0.444 170 D N 2.757 123.165 120.400 0.013 0.000 2.383 170 D HA 0.154 4.794 4.640 0.001 0.000 0.252 170 D C 1.166 177.409 176.300 -0.095 0.000 1.166 170 D CA 0.259 54.246 54.000 -0.021 0.000 0.879 170 D CB 1.354 42.172 40.800 0.030 0.000 1.164 170 D HN 0.425 nan 8.370 nan 0.000 0.462 171 K N 4.126 124.458 120.400 -0.114 0.000 2.071 171 K HA -0.277 4.044 4.320 0.001 0.000 0.217 171 K C 1.245 177.714 176.600 -0.218 0.000 1.054 171 K CA 1.633 57.840 56.287 -0.134 0.000 0.937 171 K CB 0.052 32.477 32.500 -0.124 0.000 0.719 171 K HN 0.460 nan 8.250 nan 0.000 0.454 172 N N 0.335 118.802 118.700 -0.388 0.000 2.166 172 N HA -0.128 4.612 4.740 0.001 0.000 0.186 172 N C 1.866 177.035 175.510 -0.568 0.000 1.019 172 N CA 1.326 53.970 53.050 -0.676 0.000 0.856 172 N CB -0.304 37.382 38.487 -1.334 0.000 0.993 172 N HN 0.078 nan 8.380 nan 0.000 0.426 173 V N 1.702 121.413 119.914 -0.339 0.000 2.626 173 V HA -0.151 3.969 4.120 0.001 0.000 0.252 173 V C 2.078 178.134 176.094 -0.064 0.000 1.067 173 V CA 1.426 63.682 62.300 -0.072 0.000 1.081 173 V CB -0.306 31.544 31.823 0.045 0.000 0.686 173 V HN 0.325 nan 8.190 nan 0.000 0.468 174 K N -0.282 120.072 120.400 -0.077 0.000 2.166 174 K HA -0.006 4.314 4.320 0.001 0.000 0.201 174 K C 1.983 178.568 176.600 -0.025 0.000 1.052 174 K CA 0.976 57.243 56.287 -0.033 0.000 0.969 174 K CB 0.023 32.507 32.500 -0.028 0.000 0.761 174 K HN 0.525 nan 8.250 nan 0.000 0.459 175 E N 0.668 120.829 120.200 -0.065 0.000 2.216 175 E HA 0.061 4.411 4.350 0.001 0.000 0.192 175 E C 0.194 176.793 176.600 -0.002 0.000 0.973 175 E CA 0.326 56.707 56.400 -0.031 0.000 0.851 175 E CB 0.313 29.983 29.700 -0.051 0.000 0.804 175 E HN 0.145 nan 8.360 nan 0.000 0.477 176 L N 1.068 122.238 121.223 -0.088 0.000 2.277 176 L HA 0.233 4.574 4.340 0.001 0.000 0.284 176 L C 0.404 177.256 176.870 -0.029 0.000 1.028 176 L CA -0.707 54.088 54.840 -0.075 0.000 0.835 176 L CB 0.725 42.553 42.059 -0.385 0.000 1.215 176 L HN 0.155 nan 8.230 nan 0.000 0.425 177 W N 4.815 126.126 121.300 0.019 0.000 2.338 177 W HA -0.186 4.475 4.660 0.001 0.000 0.304 177 W C 2.207 178.775 176.519 0.082 0.000 1.212 177 W CA 1.485 58.861 57.345 0.051 0.000 1.264 177 W CB -0.061 29.454 29.460 0.092 0.000 1.142 177 W HN 0.747 nan 8.180 nan 0.000 0.512 178 W N -0.335 121.098 121.300 0.221 0.000 2.358 178 W HA -0.239 4.421 4.660 0.001 0.000 0.303 178 W C 1.984 178.412 176.519 -0.152 0.000 1.208 178 W CA 1.130 58.490 57.345 0.025 0.000 1.274 178 W CB -2.078 27.489 29.460 0.178 0.000 1.138 178 W HN 0.049 nan 8.180 nan 0.000 0.515 179 F N 2.541 121.926 119.950 -0.941 0.000 2.046 179 F HA -0.161 4.366 4.527 0.001 0.000 0.297 179 F C 3.178 178.605 175.800 -0.622 0.000 1.123 179 F CA 3.180 60.561 58.000 -1.031 0.000 1.199 179 F CB -0.801 37.488 39.000 -1.186 0.000 0.972 179 F HN -0.250 nan 8.300 nan 0.000 0.474 180 R N 0.052 120.406 120.500 -0.243 0.000 2.096 180 R HA -0.196 4.145 4.340 0.001 0.000 0.240 180 R C 2.319 178.346 176.300 -0.455 0.000 1.139 180 R CA 2.099 58.034 56.100 -0.274 0.000 0.952 180 R CB -0.742 29.415 30.300 -0.239 0.000 0.854 180 R HN 0.324 nan 8.270 nan 0.000 0.436 181 S N 0.903 116.213 115.700 -0.650 0.000 2.383 181 S HA -0.149 4.322 4.470 0.001 0.000 0.229 181 S C 1.758 176.043 174.600 -0.525 0.000 1.030 181 S CA 1.021 58.804 58.200 -0.696 0.000 1.002 181 S CB -0.269 62.292 63.200 -1.064 0.000 0.829 181 S HN 0.199 nan 8.310 nan 0.000 0.467 182 L N 1.091 121.956 121.223 -0.595 0.000 2.012 182 L HA -0.063 4.278 4.340 0.001 0.000 0.210 182 L C 1.931 178.422 176.870 -0.632 0.000 1.073 182 L CA 1.532 55.896 54.840 -0.792 0.000 0.748 182 L CB -1.001 40.434 42.059 -1.039 0.000 0.891 182 L HN 0.244 nan 8.230 nan 0.000 0.431 183 L N -1.852 119.038 121.223 -0.555 0.000 2.093 183 L HA -0.133 4.208 4.340 0.001 0.000 0.208 183 L C 2.477 179.232 176.870 -0.192 0.000 1.085 183 L CA 1.091 55.705 54.840 -0.377 0.000 0.755 183 L CB -1.099 40.696 42.059 -0.439 0.000 0.904 183 L HN 0.019 nan 8.230 nan 0.000 0.435 184 V N -0.458 119.346 119.914 -0.184 0.000 2.295 184 V HA -0.304 3.817 4.120 0.001 0.000 0.246 184 V C 2.595 178.745 176.094 0.093 0.000 1.049 184 V CA 1.725 64.005 62.300 -0.034 0.000 1.024 184 V CB -0.580 31.202 31.823 -0.069 0.000 0.648 184 V HN 0.451 nan 8.190 nan 0.000 0.447 185 K N 0.232 120.605 120.400 -0.044 0.000 2.063 185 K HA -0.182 4.139 4.320 0.001 0.000 0.208 185 K C 2.200 178.899 176.600 0.165 0.000 1.048 185 K CA 1.654 57.948 56.287 0.012 0.000 0.928 185 K CB -0.692 31.735 32.500 -0.122 0.000 0.713 185 K HN 0.508 nan 8.250 nan 0.000 0.442 186 G N 0.883 109.758 108.800 0.126 0.000 2.476 186 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 186 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 186 G C 1.473 176.442 174.900 0.116 0.000 1.164 186 G CA 1.323 46.520 45.100 0.161 0.000 0.768 186 G HN 0.359 nan 8.290 nan 0.000 0.560 187 V N -1.097 118.862 119.914 0.075 0.000 2.407 187 V HA -0.176 3.945 4.120 0.001 0.000 0.248 187 V C 2.382 178.474 176.094 -0.004 0.000 1.055 187 V CA 1.974 64.278 62.300 0.007 0.000 1.049 187 V CB -0.810 30.974 31.823 -0.064 0.000 0.662 187 V HN 0.402 nan 8.190 nan 0.000 0.455 188 Y N 0.458 120.771 120.300 0.021 0.000 2.274 188 Y HA -0.031 4.519 4.550 0.001 0.000 0.290 188 Y C 2.348 178.265 175.900 0.027 0.000 1.145 188 Y CA 2.030 60.144 58.100 0.023 0.000 1.203 188 Y CB -0.475 37.994 38.460 0.015 0.000 0.984 188 Y HN 0.239 nan 8.280 nan 0.000 0.533 189 L N -0.924 120.423 121.223 0.207 0.000 2.005 189 L HA -0.225 4.116 4.340 0.001 0.000 0.207 189 L C 2.220 179.144 176.870 0.091 0.000 1.072 189 L CA 0.786 55.710 54.840 0.140 0.000 0.744 189 L CB -0.578 41.644 42.059 0.271 0.000 0.895 189 L HN 0.184 nan 8.230 nan 0.000 0.433 190 I N 0.309 120.974 120.570 0.159 0.000 2.118 190 I HA -0.341 3.830 4.170 0.001 0.000 0.241 190 I C 2.614 178.692 176.117 -0.065 0.000 1.070 190 I CA 1.614 62.939 61.300 0.043 0.000 1.327 190 I CB -1.028 36.931 38.000 -0.069 0.000 1.034 190 I HN 0.283 nan 8.210 nan 0.000 0.405 191 K N 1.616 122.011 120.400 -0.009 0.000 2.020 191 K HA -0.190 4.130 4.320 0.001 0.000 0.212 191 K C 2.232 178.858 176.600 0.043 0.000 1.050 191 K CA 1.663 57.969 56.287 0.032 0.000 0.929 191 K CB -0.338 32.157 32.500 -0.008 0.000 0.714 191 K HN 0.173 nan 8.250 nan 0.000 0.443 192 R N -1.271 119.240 120.500 0.019 0.000 2.127 192 R HA -0.173 4.168 4.340 0.001 0.000 0.238 192 R C 2.314 178.589 176.300 -0.042 0.000 1.134 192 R CA 1.630 57.725 56.100 -0.008 0.000 0.975 192 R CB -0.533 29.753 30.300 -0.024 0.000 0.865 192 R HN 0.346 nan 8.270 nan 0.000 0.447 193 Y N 0.260 120.422 120.300 -0.230 0.000 2.114 193 Y HA -0.267 4.284 4.550 0.001 0.000 0.284 193 Y C 1.768 177.653 175.900 -0.025 0.000 1.143 193 Y CA 1.481 59.417 58.100 -0.273 0.000 1.135 193 Y CB -0.561 37.651 38.460 -0.413 0.000 0.980 193 Y HN 0.061 nan 8.280 nan 0.000 0.499 194 Y N 0.321 120.607 120.300 -0.023 0.000 2.274 194 Y HA -0.218 4.333 4.550 0.001 0.000 0.290 194 Y C 2.151 177.972 175.900 -0.131 0.000 1.145 194 Y CA 0.944 58.985 58.100 -0.098 0.000 1.203 194 Y CB -0.100 38.381 38.460 0.036 0.000 0.984 194 Y HN 0.259 nan 8.280 nan 0.000 0.533 195 E N -0.582 119.655 120.200 0.061 0.000 2.478 195 E HA -0.000 4.350 4.350 0.001 0.000 0.198 195 E C 1.363 177.933 176.600 -0.050 0.000 1.046 195 E CA 0.488 56.891 56.400 0.005 0.000 0.870 195 E CB 0.027 29.733 29.700 0.009 0.000 0.818 195 E HN 0.577 nan 8.360 nan 0.000 0.527 196 G N 2.247 110.978 108.800 -0.115 0.000 2.130 196 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 196 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 196 G C -0.253 174.576 174.900 -0.120 0.000 0.999 196 G CA 0.005 45.017 45.100 -0.147 0.000 0.686 196 G HN 0.280 nan 8.290 nan 0.000 0.515 197 D N 0.498 120.829 120.400 -0.114 0.000 2.424 197 D HA 0.296 4.936 4.640 0.001 0.000 0.244 197 D C 2.001 178.248 176.300 -0.088 0.000 1.134 197 D CA 0.305 54.255 54.000 -0.084 0.000 0.881 197 D CB 0.504 41.257 40.800 -0.079 0.000 1.191 197 D HN 0.519 nan 8.370 nan 0.000 0.445 198 I N 0.183 120.720 120.570 -0.055 0.000 3.708 198 I HA 0.100 4.271 4.170 0.001 0.000 0.302 198 I C 1.276 177.379 176.117 -0.022 0.000 1.255 198 I CA -0.258 61.022 61.300 -0.034 0.000 1.362 198 I CB 0.137 38.124 38.000 -0.021 0.000 1.100 198 I HN 0.144 nan 8.210 nan 0.000 0.434 199 E N 1.674 121.859 120.200 -0.024 0.000 2.208 199 E HA -0.091 4.259 4.350 0.001 0.000 0.193 199 E C 2.127 178.717 176.600 -0.017 0.000 0.988 199 E CA 0.651 57.046 56.400 -0.010 0.000 0.828 199 E CB -0.174 29.524 29.700 -0.002 0.000 0.763 199 E HN 0.355 nan 8.360 nan 0.000 0.478 200 L N 1.641 122.828 121.223 -0.060 0.000 2.184 200 L HA -0.351 3.989 4.340 0.001 0.000 0.236 200 L C 2.093 178.947 176.870 -0.027 0.000 1.120 200 L CA 2.270 57.049 54.840 -0.101 0.000 0.844 200 L CB -0.691 41.194 42.059 -0.291 0.000 0.932 200 L HN 0.106 nan 8.230 nan 0.000 0.450 201 K N -1.643 118.760 120.400 0.005 0.000 2.211 201 K HA -0.159 4.162 4.320 0.001 0.000 0.204 201 K C 1.749 178.389 176.600 0.066 0.000 1.047 201 K CA 1.692 58.014 56.287 0.058 0.000 0.935 201 K CB -0.447 32.092 32.500 0.065 0.000 0.728 201 K HN 0.695 nan 8.250 nan 0.000 0.452 202 T N -2.521 112.064 114.554 0.052 0.000 3.100 202 T HA 0.025 4.375 4.350 0.001 0.000 0.253 202 T C 1.792 176.533 174.700 0.069 0.000 1.118 202 T CA 0.700 62.837 62.100 0.062 0.000 1.058 202 T CB -0.032 68.867 68.868 0.052 0.000 0.953 202 T HN -0.055 nan 8.240 nan 0.000 0.515 203 T N 2.490 117.081 114.554 0.063 0.000 2.746 203 T HA 0.061 4.411 4.350 0.001 0.000 0.267 203 T C 0.811 175.568 174.700 0.095 0.000 1.039 203 T CA 1.359 63.501 62.100 0.070 0.000 1.142 203 T CB -0.322 68.582 68.868 0.059 0.000 0.866 203 T HN 0.800 nan 8.240 nan 0.000 0.444 204 S N -0.656 115.115 115.700 0.117 0.000 2.597 204 S HA 0.293 4.764 4.470 0.001 0.000 0.274 204 S C -0.484 174.226 174.600 0.184 0.000 1.132 204 S CA -0.883 57.402 58.200 0.142 0.000 0.835 204 S CB 1.082 64.375 63.200 0.154 0.000 1.092 204 S HN -0.068 nan 8.310 nan 0.000 0.457 205 D N 0.587 121.106 120.400 0.199 0.000 2.158 205 D HA -0.054 4.586 4.640 0.001 0.000 0.197 205 D C 1.289 177.851 176.300 0.438 0.000 0.995 205 D CA 1.618 55.776 54.000 0.263 0.000 0.846 205 D CB -0.308 40.636 40.800 0.240 0.000 0.941 205 D HN 0.480 nan 8.370 nan 0.000 0.456 206 F N 1.386 121.535 119.950 0.332 0.000 2.060 206 F HA -0.095 4.432 4.527 0.001 0.000 0.295 206 F C 2.240 178.086 175.800 0.078 0.000 1.120 206 F CA 1.574 59.711 58.000 0.228 0.000 1.205 206 F CB -0.635 38.377 39.000 0.019 0.000 0.986 206 F HN -0.043 nan 8.300 nan 0.000 0.470 207 A N 0.373 123.242 122.820 0.082 0.000 1.917 207 A HA -0.281 4.040 4.320 0.001 0.000 0.219 207 A C 2.367 179.993 177.584 0.070 0.000 1.182 207 A CA 2.078 54.141 52.037 0.043 0.000 0.633 207 A CB -0.982 18.104 19.000 0.144 0.000 0.819 207 A HN 0.507 nan 8.150 nan 0.000 0.448 208 K N -0.413 120.041 120.400 0.089 0.000 2.026 208 K HA -0.117 4.204 4.320 0.001 0.000 0.208 208 K C 2.197 178.815 176.600 0.030 0.000 1.048 208 K CA 1.313 57.654 56.287 0.090 0.000 0.929 208 K CB -0.367 32.202 32.500 0.114 0.000 0.713 208 K HN 0.369 nan 8.250 nan 0.000 0.439 209 A N 0.639 123.470 122.820 0.018 0.000 1.933 209 A HA -0.109 4.212 4.320 0.001 0.000 0.218 209 A C 2.217 179.647 177.584 -0.256 0.000 1.175 209 A CA 1.642 53.658 52.037 -0.034 0.000 0.628 209 A CB -0.503 18.579 19.000 0.137 0.000 0.814 209 A HN 0.200 nan 8.150 nan 0.000 0.444 210 V N -1.748 117.866 119.914 -0.500 0.000 2.283 210 V HA -0.137 3.984 4.120 0.001 0.000 0.243 210 V C 1.665 177.312 176.094 -0.745 0.000 1.039 210 V CA 1.522 63.361 62.300 -0.768 0.000 1.016 210 V CB -0.802 30.317 31.823 -1.173 0.000 0.650 210 V HN 0.566 nan 8.190 nan 0.000 0.449 211 F N 0.082 119.857 119.950 -0.292 0.000 2.663 211 F HA 0.283 4.810 4.527 0.001 0.000 0.299 211 F C 1.055 176.775 175.800 -0.133 0.000 1.143 211 F CA -0.001 57.852 58.000 -0.244 0.000 1.387 211 F CB 0.004 38.864 39.000 -0.232 0.000 1.019 211 F HN 0.122 nan 8.300 nan 0.000 0.523 212 E N 2.029 122.215 120.200 -0.024 0.000 2.079 212 E HA 0.118 4.469 4.350 0.001 0.000 0.252 212 E C -0.432 176.153 176.600 -0.024 0.000 0.992 212 E CA -0.169 56.235 56.400 0.006 0.000 0.829 212 E CB 0.066 29.773 29.700 0.012 0.000 1.158 212 E HN 0.214 nan 8.360 nan 0.000 0.435 213 D N 0.000 120.395 120.400 -0.008 0.000 6.856 213 D HA 0.000 4.640 4.640 0.001 0.000 0.175 213 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 213 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683