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 1tmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERAG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.445 174.700 -0.426 0.000 1.109 1 T CA 0.000 61.919 62.100 -0.301 0.000 1.349 1 T CB 0.000 68.623 68.868 -0.408 0.000 0.612 2 V N 2.188 121.851 119.914 -0.420 0.000 2.406 2 V HA 0.707 4.548 4.120 -0.465 0.000 0.272 2 V C 0.548 176.266 176.094 -0.625 0.000 1.043 2 V CA -0.454 61.540 62.300 -0.510 0.000 0.915 2 V CB 0.864 32.403 31.823 -0.473 0.000 0.988 2 V HN 1.107 nan 8.190 nan 0.000 0.466 3 A N 5.141 127.592 122.820 -0.616 0.000 2.312 3 A HA 0.803 4.844 4.320 -0.465 0.000 0.326 3 A C -1.202 176.116 177.584 -0.444 0.000 1.172 3 A CA -0.431 51.353 52.037 -0.423 0.000 0.821 3 A CB 0.561 19.429 19.000 -0.220 0.000 1.166 3 A HN 0.712 nan 8.150 nan 0.000 0.493 4 Y N 1.447 121.712 120.300 -0.058 0.000 2.331 4 Y HA 0.562 4.835 4.550 -0.462 0.000 0.338 4 Y C 0.030 175.930 175.900 0.001 0.000 0.976 4 Y CA -0.275 57.800 58.100 -0.041 0.000 1.137 4 Y CB 1.517 39.939 38.460 -0.063 0.000 1.172 4 Y HN 0.470 nan 8.280 nan 0.000 0.478 5 I N 3.175 123.826 120.570 0.134 0.000 2.433 5 I HA 0.608 4.499 4.170 -0.465 0.000 0.292 5 I C -0.296 175.870 176.117 0.082 0.000 1.001 5 I CA -1.034 60.321 61.300 0.093 0.000 1.119 5 I CB 1.711 39.750 38.000 0.064 0.000 1.289 5 I HN 0.664 nan 8.210 nan 0.000 0.438 6 A N 7.631 130.481 122.820 0.050 0.000 2.331 6 A HA 0.764 4.805 4.320 -0.465 0.000 0.283 6 A C -0.489 177.122 177.584 0.045 0.000 1.142 6 A CA -0.279 51.783 52.037 0.041 0.000 0.812 6 A CB 0.307 19.302 19.000 -0.008 0.000 1.074 6 A HN 0.671 nan 8.150 nan 0.000 0.497 7 I N 1.851 122.452 120.570 0.051 0.000 2.433 7 I HA 0.589 4.480 4.170 -0.465 0.000 0.292 7 I C 0.575 176.705 176.117 0.022 0.000 1.001 7 I CA -0.281 61.031 61.300 0.020 0.000 1.119 7 I CB 2.328 40.315 38.000 -0.022 0.000 1.289 7 I HN 0.712 nan 8.210 nan 0.000 0.438 8 G N 3.025 111.839 108.800 0.024 0.000 2.719 8 G HA2 0.596 4.277 3.960 -0.465 0.000 0.298 8 G HA3 0.596 4.277 3.960 -0.465 0.000 0.298 8 G C -1.497 173.432 174.900 0.048 0.000 1.433 8 G CA -0.438 44.691 45.100 0.049 0.000 1.034 8 G HN 0.515 nan 8.290 nan 0.000 0.517 9 S N 0.876 116.588 115.700 0.020 0.000 2.543 9 S HA 0.486 4.677 4.470 -0.465 0.000 0.273 9 S C -0.734 173.778 174.600 -0.146 0.000 1.152 9 S CA -0.739 57.431 58.200 -0.051 0.000 0.910 9 S CB 1.376 64.504 63.200 -0.120 0.000 1.105 9 S HN 0.993 nan 8.310 nan 0.000 0.465 10 N N 3.512 122.060 118.700 -0.253 0.000 2.497 10 N HA 0.200 4.661 4.740 -0.465 0.000 0.284 10 N C -0.685 174.696 175.510 -0.216 0.000 1.459 10 N CA -0.444 52.386 53.050 -0.367 0.000 0.899 10 N CB -0.249 37.681 38.487 -0.928 0.000 1.316 10 N HN 0.513 nan 8.380 nan 0.000 0.500 11 L N -1.231 119.913 121.223 -0.132 0.000 2.255 11 L HA 0.831 4.892 4.340 -0.465 0.000 0.289 11 L C 0.635 177.470 176.870 -0.059 0.000 1.046 11 L CA -1.462 53.327 54.840 -0.085 0.000 0.816 11 L CB 0.441 42.463 42.059 -0.061 0.000 1.197 11 L HN 0.180 nan 8.230 nan 0.000 0.427 12 A N 2.808 125.605 122.820 -0.040 0.000 2.555 12 A HA 0.063 4.104 4.320 -0.465 0.000 0.239 12 A C 1.194 178.784 177.584 0.011 0.000 1.105 12 A CA 0.993 53.028 52.037 -0.004 0.000 0.993 12 A CB -0.713 18.286 19.000 -0.002 0.000 0.894 12 A HN 1.361 nan 8.150 nan 0.000 0.446 13 S N 1.566 117.298 115.700 0.053 0.000 3.386 13 S HA -0.103 4.088 4.470 -0.465 0.000 0.403 13 S C -1.301 173.295 174.600 -0.007 0.000 0.893 13 S CA 0.697 58.931 58.200 0.057 0.000 1.336 13 S CB -0.752 62.470 63.200 0.037 0.000 0.925 13 S HN 0.863 nan 8.310 nan 0.000 0.589 14 P HA 0.064 nan 4.420 nan 0.000 0.239 14 P C 1.627 178.774 177.300 -0.255 0.000 1.188 14 P CA -0.173 62.821 63.100 -0.177 0.000 0.794 14 P CB 0.122 31.660 31.700 -0.269 0.000 0.937 15 L N 1.003 122.079 121.223 -0.245 0.000 1.971 15 L HA -0.183 3.878 4.340 -0.465 0.000 0.215 15 L C 2.300 179.087 176.870 -0.139 0.000 1.072 15 L CA 2.265 56.961 54.840 -0.241 0.000 0.758 15 L CB -1.298 40.719 42.059 -0.069 0.000 0.889 15 L HN 0.013 nan 8.230 nan 0.000 0.433 16 E N -0.569 119.590 120.200 -0.068 0.000 2.097 16 E HA -0.296 3.775 4.350 -0.465 0.000 0.196 16 E C 2.010 178.570 176.600 -0.067 0.000 1.000 16 E CA 1.250 57.624 56.400 -0.043 0.000 0.804 16 E CB -0.180 29.509 29.700 -0.019 0.000 0.740 16 E HN 0.583 nan 8.360 nan 0.000 0.454 17 Q N 0.460 120.204 119.800 -0.094 0.000 2.084 17 Q HA -0.118 3.943 4.340 -0.465 0.000 0.202 17 Q C 2.266 178.192 176.000 -0.123 0.000 0.978 17 Q CA 1.213 56.959 55.803 -0.094 0.000 0.844 17 Q CB 0.198 28.877 28.738 -0.099 0.000 0.898 17 Q HN 0.101 nan 8.270 nan 0.000 0.426 18 V N 1.673 121.462 119.914 -0.208 0.000 2.427 18 V HA -0.240 3.601 4.120 -0.465 0.000 0.248 18 V C 1.966 177.969 176.094 -0.151 0.000 1.051 18 V CA 1.655 63.798 62.300 -0.263 0.000 1.048 18 V CB -0.587 30.904 31.823 -0.554 0.000 0.666 18 V HN 0.412 nan 8.190 nan 0.000 0.456 19 N N 0.384 119.029 118.700 -0.092 0.000 2.244 19 N HA -0.084 4.378 4.740 -0.465 0.000 0.183 19 N C 1.906 177.413 175.510 -0.004 0.000 1.016 19 N CA 1.488 54.538 53.050 -0.000 0.000 0.866 19 N CB -0.174 38.333 38.487 0.032 0.000 0.980 19 N HN 0.497 nan 8.380 nan 0.000 0.430 20 A N 1.082 123.889 122.820 -0.022 0.000 1.930 20 A HA 0.041 4.082 4.320 -0.465 0.000 0.217 20 A C 2.378 179.956 177.584 -0.010 0.000 1.175 20 A CA 1.667 53.697 52.037 -0.012 0.000 0.627 20 A CB -0.599 18.392 19.000 -0.016 0.000 0.815 20 A HN 0.301 nan 8.150 nan 0.000 0.443 21 A N -0.209 122.596 122.820 -0.025 0.000 1.902 21 A HA -0.045 3.996 4.320 -0.465 0.000 0.217 21 A C 2.153 179.737 177.584 -0.001 0.000 1.181 21 A CA 1.499 53.526 52.037 -0.017 0.000 0.623 21 A CB -0.574 18.403 19.000 -0.039 0.000 0.818 21 A HN 0.469 nan 8.150 nan 0.000 0.443 22 L N -0.589 120.637 121.223 0.005 0.000 2.093 22 L HA -0.178 3.883 4.340 -0.465 0.000 0.208 22 L C 2.631 179.517 176.870 0.026 0.000 1.085 22 L CA 1.820 56.677 54.840 0.029 0.000 0.755 22 L CB -0.366 41.730 42.059 0.062 0.000 0.904 22 L HN 0.492 nan 8.230 nan 0.000 0.435 23 K N 0.621 121.034 120.400 0.020 0.000 2.057 23 K HA -0.197 3.844 4.320 -0.465 0.000 0.207 23 K C 2.118 178.725 176.600 0.012 0.000 1.049 23 K CA 1.427 57.724 56.287 0.017 0.000 0.931 23 K CB -0.092 32.416 32.500 0.014 0.000 0.714 23 K HN 0.251 nan 8.250 nan 0.000 0.440 24 A N 1.551 124.378 122.820 0.011 0.000 1.933 24 A HA -0.106 3.936 4.320 -0.465 0.000 0.218 24 A C 2.158 179.747 177.584 0.009 0.000 1.175 24 A CA 1.193 53.238 52.037 0.013 0.000 0.628 24 A CB -0.559 18.453 19.000 0.019 0.000 0.814 24 A HN 0.337 nan 8.150 nan 0.000 0.444 25 L N -0.746 120.484 121.223 0.011 0.000 2.046 25 L HA -0.156 3.905 4.340 -0.465 0.000 0.208 25 L C 2.805 179.670 176.870 -0.008 0.000 1.077 25 L CA 1.208 56.052 54.840 0.006 0.000 0.747 25 L CB -0.799 41.267 42.059 0.013 0.000 0.896 25 L HN 0.500 nan 8.230 nan 0.000 0.432 26 G N -0.919 107.883 108.800 0.004 0.000 2.448 26 G HA2 -0.219 3.462 3.960 -0.465 0.000 0.219 26 G HA3 -0.219 3.462 3.960 -0.465 0.000 0.219 26 G C 1.023 175.920 174.900 -0.004 0.000 1.127 26 G CA 0.638 45.743 45.100 0.009 0.000 0.766 26 G HN 0.312 nan 8.290 nan 0.000 0.552 27 D N 0.167 120.559 120.400 -0.014 0.000 2.340 27 D HA 0.103 4.464 4.640 -0.465 0.000 0.220 27 D C 1.090 177.352 176.300 -0.063 0.000 1.039 27 D CA -0.178 53.808 54.000 -0.023 0.000 0.866 27 D CB 0.281 41.077 40.800 -0.008 0.000 0.913 27 D HN 0.285 nan 8.370 nan 0.000 0.523 28 I N 2.993 123.500 120.570 -0.104 0.000 2.710 28 I HA -0.003 3.888 4.170 -0.465 0.000 0.286 28 I C -1.854 174.135 176.117 -0.214 0.000 1.181 28 I CA -1.368 59.777 61.300 -0.258 0.000 1.430 28 I CB 0.417 38.254 38.000 -0.272 0.000 1.367 28 I HN -0.229 nan 8.210 nan 0.000 0.577 29 P HA 0.027 nan 4.420 nan 0.000 0.271 29 P C -0.395 176.855 177.300 -0.082 0.000 1.218 29 P CA -0.060 62.969 63.100 -0.118 0.000 0.780 29 P CB 0.426 32.086 31.700 -0.067 0.000 0.901 30 E N -1.247 118.936 120.200 -0.029 0.000 2.586 30 E HA -0.136 3.935 4.350 -0.465 0.000 0.259 30 E C -0.693 175.903 176.600 -0.006 0.000 1.107 30 E CA 0.655 57.053 56.400 -0.004 0.000 0.754 30 E CB -1.766 27.939 29.700 0.009 0.000 1.335 30 E HN 0.452 nan 8.360 nan 0.000 0.411 31 S N -0.208 115.486 115.700 -0.010 0.000 2.541 31 S HA 0.527 4.718 4.470 -0.465 0.000 0.271 31 S C -0.753 173.870 174.600 0.039 0.000 1.133 31 S CA -0.952 57.234 58.200 -0.024 0.000 0.876 31 S CB 2.039 65.202 63.200 -0.062 0.000 1.105 31 S HN 0.394 nan 8.310 nan 0.000 0.470 32 H N 0.281 119.312 119.070 -0.064 0.000 2.996 32 H HA 0.532 4.817 4.556 -0.452 0.000 0.368 32 H C -1.595 173.697 175.328 -0.060 0.000 1.185 32 H CA -0.935 55.081 56.048 -0.055 0.000 1.160 32 H CB 0.674 30.407 29.762 -0.047 0.000 1.820 32 H HN 0.533 nan 8.280 nan 0.000 0.547 33 I N 3.747 124.348 120.570 0.051 0.000 2.517 33 I HA -0.093 3.798 4.170 -0.465 0.000 0.285 33 I C 1.369 177.505 176.117 0.033 0.000 1.106 33 I CA -0.065 61.227 61.300 -0.013 0.000 1.402 33 I CB 0.801 38.821 38.000 0.033 0.000 1.399 33 I HN 0.515 nan 8.210 nan 0.000 0.535 34 L N 4.264 125.415 121.223 -0.120 0.000 2.102 34 L HA 0.102 4.163 4.340 -0.465 0.000 0.202 34 L C 1.010 177.882 176.870 0.004 0.000 1.076 34 L CA 1.042 55.848 54.840 -0.056 0.000 0.761 34 L CB -0.085 41.880 42.059 -0.156 0.000 0.921 34 L HN 0.651 nan 8.230 nan 0.000 0.444 35 T N -1.409 113.140 114.554 -0.007 0.000 2.840 35 T HA 0.540 4.611 4.350 -0.465 0.000 0.317 35 T C -1.660 173.067 174.700 0.045 0.000 1.401 35 T CA -0.445 61.669 62.100 0.023 0.000 1.028 35 T CB 1.674 70.558 68.868 0.027 0.000 1.317 35 T HN -0.257 nan 8.240 nan 0.000 0.495 36 V N 3.195 123.143 119.914 0.057 0.000 2.709 36 V HA 0.655 4.496 4.120 -0.465 0.000 0.308 36 V C 0.575 176.726 176.094 0.095 0.000 1.062 36 V CA -0.877 61.480 62.300 0.095 0.000 0.901 36 V CB 1.926 33.812 31.823 0.105 0.000 1.003 36 V HN 1.109 nan 8.190 nan 0.000 0.425 37 S N 3.202 118.997 115.700 0.160 0.000 2.617 37 S HA 0.382 4.573 4.470 -0.465 0.000 0.259 37 S C 0.446 175.132 174.600 0.143 0.000 1.301 37 S CA -0.406 57.911 58.200 0.194 0.000 0.984 37 S CB 0.813 64.196 63.200 0.305 0.000 0.954 37 S HN 0.691 nan 8.310 nan 0.000 0.572 38 S N 0.565 116.341 115.700 0.127 0.000 2.587 38 S HA 0.352 4.543 4.470 -0.465 0.000 0.260 38 S C -0.434 174.263 174.600 0.161 0.000 1.353 38 S CA -0.155 57.997 58.200 -0.080 0.000 0.995 38 S CB -0.341 62.719 63.200 -0.232 0.000 0.912 38 S HN 0.489 nan 8.310 nan 0.000 0.568 39 F N 1.060 120.974 119.950 -0.060 0.000 2.394 39 F HA 0.494 4.740 4.527 -0.468 0.000 0.340 39 F C 0.004 175.789 175.800 -0.025 0.000 1.105 39 F CA -1.337 56.676 58.000 0.023 0.000 1.124 39 F CB 0.003 38.962 39.000 -0.068 0.000 1.145 39 F HN 0.389 nan 8.300 nan 0.000 0.505 40 Y N 0.983 121.509 120.300 0.377 0.000 2.549 40 Y HA 0.617 4.888 4.550 -0.464 0.000 0.339 40 Y C 0.091 176.242 175.900 0.419 0.000 1.053 40 Y CA -1.202 57.100 58.100 0.337 0.000 1.105 40 Y CB 1.783 40.396 38.460 0.255 0.000 1.258 40 Y HN 0.425 nan 8.280 nan 0.000 0.478 41 R N 0.611 121.422 120.500 0.518 0.000 2.480 41 R HA 0.581 4.642 4.340 -0.465 0.000 0.306 41 R C -1.603 174.870 176.300 0.288 0.000 0.958 41 R CA -0.379 55.991 56.100 0.451 0.000 0.861 41 R CB 1.166 31.594 30.300 0.213 0.000 1.171 41 R HN 0.768 nan 8.270 nan 0.000 0.445 42 T N 7.017 121.734 114.554 0.271 0.000 2.833 42 T HA 0.346 4.417 4.350 -0.465 0.000 0.297 42 T C -2.587 172.227 174.700 0.190 0.000 1.015 42 T CA -1.456 60.745 62.100 0.169 0.000 0.963 42 T CB 1.777 70.649 68.868 0.007 0.000 0.955 42 T HN 0.429 nan 8.240 nan 0.000 0.449 43 P HA 0.216 nan 4.420 nan 0.000 0.270 43 P C -2.338 175.053 177.300 0.151 0.000 1.223 43 P CA -1.228 61.941 63.100 0.115 0.000 0.785 43 P CB -0.147 31.595 31.700 0.069 0.000 0.923 44 P HA 0.176 nan 4.420 nan 0.000 0.276 44 P C -0.812 176.550 177.300 0.104 0.000 1.252 44 P CA -0.207 62.996 63.100 0.173 0.000 0.802 44 P CB 0.512 32.286 31.700 0.123 0.000 1.035 45 L N 0.591 121.870 121.223 0.093 0.000 2.395 45 L HA 0.562 4.623 4.340 -0.465 0.000 0.269 45 L C 1.363 178.265 176.870 0.054 0.000 1.133 45 L CA 1.242 56.121 54.840 0.064 0.000 0.812 45 L CB -0.593 41.500 42.059 0.058 0.000 1.125 45 L HN 0.911 nan 8.230 nan 0.000 0.452 46 G N 3.001 111.826 108.800 0.042 0.000 2.757 46 G HA2 -0.118 3.563 3.960 -0.465 0.000 0.638 46 G HA3 -0.118 3.563 3.960 -0.465 0.000 0.638 46 G C -2.279 172.638 174.900 0.028 0.000 1.344 46 G CA -0.243 44.877 45.100 0.033 0.000 0.855 46 G HN 0.523 nan 8.290 nan 0.000 0.537 47 P HA 0.061 nan 4.420 nan 0.000 0.245 47 P C 0.728 178.036 177.300 0.014 0.000 1.203 47 P CA 0.458 63.567 63.100 0.016 0.000 0.792 47 P CB 0.257 31.965 31.700 0.013 0.000 0.997 48 Q N 0.855 120.665 119.800 0.016 0.000 2.369 48 Q HA 0.034 4.095 4.340 -0.465 0.000 0.295 48 Q C 0.159 176.166 176.000 0.010 0.000 1.075 48 Q CA 0.601 56.412 55.803 0.013 0.000 0.941 48 Q CB -0.010 28.738 28.738 0.016 0.000 1.260 48 Q HN -0.055 nan 8.270 nan 0.000 0.417 49 D N 2.621 123.024 120.400 0.005 0.000 2.494 49 D HA 0.090 4.451 4.640 -0.465 0.000 0.217 49 D C -0.976 175.323 176.300 -0.002 0.000 1.153 49 D CA -0.067 53.934 54.000 0.001 0.000 0.954 49 D CB 0.197 40.995 40.800 -0.003 0.000 1.034 49 D HN 0.324 nan 8.370 nan 0.000 0.518 50 Q N 2.082 121.881 119.800 -0.001 0.000 2.351 50 Q HA 0.576 4.637 4.340 -0.465 0.000 0.273 50 Q C -2.369 173.616 176.000 -0.024 0.000 1.077 50 Q CA -2.179 53.616 55.803 -0.013 0.000 0.843 50 Q CB 1.613 30.347 28.738 -0.007 0.000 1.367 50 Q HN 0.151 nan 8.270 nan 0.000 0.449 51 P HA -0.017 nan 4.420 nan 0.000 0.268 51 P C -0.919 176.340 177.300 -0.067 0.000 1.205 51 P CA -0.011 63.057 63.100 -0.054 0.000 0.771 51 P CB 0.470 32.117 31.700 -0.089 0.000 0.858 52 D N 1.244 121.661 120.400 0.029 0.000 2.368 52 D HA 0.045 4.406 4.640 -0.465 0.000 0.240 52 D C -0.152 176.219 176.300 0.119 0.000 1.169 52 D CA 0.546 54.617 54.000 0.119 0.000 0.906 52 D CB 0.085 40.968 40.800 0.137 0.000 1.187 52 D HN 0.286 nan 8.370 nan 0.000 0.435 53 Y N 0.361 120.743 120.300 0.137 0.000 2.304 53 Y HA 0.268 4.539 4.550 -0.465 0.000 0.328 53 Y C 0.566 176.573 175.900 0.179 0.000 1.123 53 Y CA -0.516 57.629 58.100 0.074 0.000 1.218 53 Y CB 0.833 39.246 38.460 -0.080 0.000 1.207 53 Y HN 0.151 nan 8.280 nan 0.000 0.495 54 L N 5.612 126.889 121.223 0.089 0.000 2.276 54 L HA 0.419 4.480 4.340 -0.465 0.000 0.286 54 L C -0.938 175.907 176.870 -0.042 0.000 1.061 54 L CA -0.301 54.444 54.840 -0.158 0.000 0.807 54 L CB 0.162 41.703 42.059 -0.865 0.000 1.177 54 L HN 0.711 nan 8.230 nan 0.000 0.429 55 N N 4.756 123.523 118.700 0.111 0.000 2.314 55 N HA 0.791 5.252 4.740 -0.465 0.000 0.304 55 N C -1.097 174.554 175.510 0.236 0.000 1.073 55 N CA -0.520 52.629 53.050 0.165 0.000 0.822 55 N CB 2.281 40.924 38.487 0.260 0.000 1.280 55 N HN 0.638 nan 8.380 nan 0.000 0.489 56 A N 0.330 123.258 122.820 0.179 0.000 2.602 56 A HA 0.878 4.919 4.320 -0.465 0.000 0.290 56 A C -1.634 176.058 177.584 0.180 0.000 1.114 56 A CA -0.698 51.498 52.037 0.266 0.000 0.683 56 A CB 1.540 20.708 19.000 0.280 0.000 1.281 56 A HN 0.691 nan 8.150 nan 0.000 0.416 57 A N -0.057 122.881 122.820 0.197 0.000 2.371 57 A HA 0.735 4.776 4.320 -0.465 0.000 0.311 57 A C -1.103 176.577 177.584 0.160 0.000 1.068 57 A CA -0.484 51.642 52.037 0.149 0.000 0.744 57 A CB 1.365 20.433 19.000 0.113 0.000 1.239 57 A HN 1.479 nan 8.150 nan 0.000 0.435 58 V N 1.081 121.078 119.914 0.138 0.000 2.604 58 V HA 0.731 4.572 4.120 -0.465 0.000 0.305 58 V C 0.400 176.536 176.094 0.070 0.000 1.043 58 V CA -0.453 61.906 62.300 0.098 0.000 0.888 58 V CB 1.739 33.598 31.823 0.060 0.000 0.995 58 V HN 1.265 nan 8.190 nan 0.000 0.429 59 A N 4.585 127.402 122.820 -0.006 0.000 2.260 59 A HA 0.806 4.847 4.320 -0.465 0.000 0.308 59 A C -0.959 176.465 177.584 -0.266 0.000 1.254 59 A CA -0.302 51.583 52.037 -0.253 0.000 0.874 59 A CB 0.548 19.408 19.000 -0.233 0.000 1.153 59 A HN 0.802 nan 8.150 nan 0.000 0.527 60 L N 2.190 123.208 121.223 -0.343 0.000 2.343 60 L HA 0.546 4.607 4.340 -0.465 0.000 0.278 60 L C -0.166 176.481 176.870 -0.372 0.000 0.996 60 L CA -0.364 54.303 54.840 -0.289 0.000 0.831 60 L CB 1.663 43.616 42.059 -0.177 0.000 1.232 60 L HN 0.748 nan 8.230 nan 0.000 0.413 61 E N 2.937 122.868 120.200 -0.449 0.000 2.259 61 E HA 0.474 4.545 4.350 -0.465 0.000 0.281 61 E C -0.889 175.549 176.600 -0.270 0.000 1.037 61 E CA 0.204 56.359 56.400 -0.408 0.000 0.854 61 E CB 0.886 30.286 29.700 -0.499 0.000 1.051 61 E HN 0.591 nan 8.360 nan 0.000 0.409 62 T N 2.226 116.654 114.554 -0.211 0.000 2.923 62 T HA 0.372 4.443 4.350 -0.465 0.000 0.311 62 T C -0.063 174.609 174.700 -0.046 0.000 1.183 62 T CA -0.133 61.908 62.100 -0.098 0.000 1.020 62 T CB 0.873 69.711 68.868 -0.050 0.000 1.165 62 T HN 0.382 nan 8.240 nan 0.000 0.482 63 S N 3.217 118.925 115.700 0.012 0.000 2.554 63 S HA 0.380 4.571 4.470 -0.465 0.000 0.226 63 S C 0.691 175.347 174.600 0.093 0.000 0.980 63 S CA -0.519 57.709 58.200 0.046 0.000 0.939 63 S CB -0.404 62.814 63.200 0.029 0.000 0.832 63 S HN 0.621 nan 8.310 nan 0.000 0.486 64 L N 2.173 123.467 121.223 0.119 0.000 2.467 64 L HA 0.417 4.478 4.340 -0.465 0.000 0.270 64 L C 0.990 177.981 176.870 0.203 0.000 1.205 64 L CA -0.517 54.411 54.840 0.147 0.000 0.828 64 L CB 0.138 42.291 42.059 0.157 0.000 1.101 64 L HN 0.301 nan 8.230 nan 0.000 0.479 65 A N 3.513 126.391 122.820 0.097 0.000 2.445 65 A HA 0.234 4.275 4.320 -0.465 0.000 0.242 65 A C -1.550 175.932 177.584 -0.169 0.000 1.075 65 A CA -1.001 51.026 52.037 -0.016 0.000 0.777 65 A CB -0.097 18.883 19.000 -0.033 0.000 1.013 65 A HN 0.615 nan 8.150 nan 0.000 0.493 66 P HA -0.183 nan 4.420 nan 0.000 0.216 66 P C 1.124 178.265 177.300 -0.265 0.000 1.153 66 P CA 1.614 64.254 63.100 -0.766 0.000 0.858 66 P CB 0.175 31.331 31.700 -0.906 0.000 0.789 67 E N -0.609 119.483 120.200 -0.180 0.000 2.208 67 E HA -0.162 3.909 4.350 -0.465 0.000 0.193 67 E C 1.867 178.439 176.600 -0.046 0.000 0.988 67 E CA 0.750 57.096 56.400 -0.091 0.000 0.828 67 E CB -0.133 29.521 29.700 -0.077 0.000 0.763 67 E HN 0.446 nan 8.360 nan 0.000 0.478 68 E N 0.525 120.711 120.200 -0.023 0.000 2.072 68 E HA -0.180 3.891 4.350 -0.465 0.000 0.191 68 E C 2.112 178.789 176.600 0.128 0.000 0.985 68 E CA 0.492 56.914 56.400 0.036 0.000 0.801 68 E CB -0.039 29.710 29.700 0.082 0.000 0.750 68 E HN 0.090 nan 8.360 nan 0.000 0.452 69 L N 1.255 122.561 121.223 0.140 0.000 2.046 69 L HA -0.155 3.906 4.340 -0.465 0.000 0.208 69 L C 2.195 179.151 176.870 0.144 0.000 1.077 69 L CA 1.291 56.251 54.840 0.199 0.000 0.747 69 L CB -0.450 41.741 42.059 0.219 0.000 0.896 69 L HN 0.132 nan 8.230 nan 0.000 0.432 70 L N -0.018 121.244 121.223 0.066 0.000 2.046 70 L HA -0.211 3.850 4.340 -0.465 0.000 0.208 70 L C 2.212 179.092 176.870 0.017 0.000 1.077 70 L CA 1.698 56.564 54.840 0.043 0.000 0.747 70 L CB -1.026 41.040 42.059 0.012 0.000 0.896 70 L HN 0.370 nan 8.230 nan 0.000 0.432 71 N N -0.541 118.138 118.700 -0.035 0.000 2.094 71 N HA -0.233 4.228 4.740 -0.465 0.000 0.191 71 N C 1.818 177.250 175.510 -0.130 0.000 1.023 71 N CA 2.041 55.020 53.050 -0.118 0.000 0.857 71 N CB -0.570 37.785 38.487 -0.219 0.000 1.013 71 N HN 0.603 nan 8.380 nan 0.000 0.426 72 H N -0.473 118.610 119.070 0.022 0.000 2.363 72 H HA -0.020 4.255 4.556 -0.469 0.000 0.301 72 H C 2.191 177.535 175.328 0.026 0.000 1.074 72 H CA 1.916 57.978 56.048 0.024 0.000 1.354 72 H CB -0.186 29.593 29.762 0.028 0.000 1.397 72 H HN 0.390 nan 8.280 nan 0.000 0.516 73 T N -1.146 113.493 114.554 0.141 0.000 2.821 73 T HA -0.167 3.904 4.350 -0.465 0.000 0.267 73 T C 1.864 176.603 174.700 0.066 0.000 1.046 73 T CA 1.127 63.284 62.100 0.096 0.000 1.139 73 T CB -0.139 68.784 68.868 0.092 0.000 0.871 73 T HN 0.373 nan 8.240 nan 0.000 0.454 74 Q N 0.644 120.473 119.800 0.048 0.000 2.084 74 Q HA -0.081 3.980 4.340 -0.465 0.000 0.202 74 Q C 2.611 178.624 176.000 0.023 0.000 0.978 74 Q CA 1.431 57.252 55.803 0.029 0.000 0.844 74 Q CB -0.243 28.502 28.738 0.011 0.000 0.898 74 Q HN 0.568 nan 8.270 nan 0.000 0.426 75 R N 0.852 121.362 120.500 0.017 0.000 2.083 75 R HA -0.170 3.891 4.340 -0.465 0.000 0.237 75 R C 2.090 178.410 176.300 0.033 0.000 1.137 75 R CA 1.478 57.589 56.100 0.018 0.000 0.951 75 R CB -0.254 30.056 30.300 0.016 0.000 0.851 75 R HN 0.239 nan 8.270 nan 0.000 0.434 76 I N 0.725 121.325 120.570 0.050 0.000 2.315 76 I HA -0.219 3.672 4.170 -0.465 0.000 0.248 76 I C 2.196 178.330 176.117 0.028 0.000 1.117 76 I CA 1.347 62.672 61.300 0.042 0.000 1.404 76 I CB -0.303 37.727 38.000 0.050 0.000 1.071 76 I HN 0.310 nan 8.210 nan 0.000 0.419 77 E N 0.834 121.053 120.200 0.031 0.000 2.085 77 E HA -0.219 3.852 4.350 -0.465 0.000 0.194 77 E C 2.338 178.949 176.600 0.019 0.000 0.994 77 E CA 1.249 57.664 56.400 0.025 0.000 0.801 77 E CB -0.103 29.617 29.700 0.033 0.000 0.743 77 E HN 0.483 nan 8.360 nan 0.000 0.453 78 L N 0.505 121.739 121.223 0.018 0.000 2.027 78 L HA -0.217 3.844 4.340 -0.465 0.000 0.206 78 L C 2.540 179.416 176.870 0.010 0.000 1.074 78 L CA 1.242 56.090 54.840 0.013 0.000 0.745 78 L CB -0.338 41.727 42.059 0.010 0.000 0.898 78 L HN 0.135 nan 8.230 nan 0.000 0.433 79 Q N -0.728 119.079 119.800 0.013 0.000 2.123 79 Q HA -0.153 3.908 4.340 -0.465 0.000 0.199 79 Q C 2.005 178.009 176.000 0.007 0.000 0.966 79 Q CA 0.991 56.800 55.803 0.011 0.000 0.845 79 Q CB 0.126 28.873 28.738 0.016 0.000 0.907 79 Q HN 0.484 nan 8.270 nan 0.000 0.439 80 Q N -1.244 118.559 119.800 0.006 0.000 2.352 80 Q HA 0.103 4.165 4.340 -0.465 0.000 0.212 80 Q C 1.423 177.419 176.000 -0.007 0.000 0.888 80 Q CA 0.734 56.536 55.803 -0.002 0.000 0.934 80 Q CB 0.824 29.560 28.738 -0.004 0.000 1.093 80 Q HN 0.338 nan 8.270 nan 0.000 0.523 81 G N 0.481 109.280 108.800 -0.002 0.000 3.284 81 G HA2 0.222 3.903 3.960 -0.465 0.000 0.236 81 G HA3 0.222 3.903 3.960 -0.465 0.000 0.236 81 G C 0.591 175.489 174.900 -0.004 0.000 1.158 81 G CA 0.216 45.313 45.100 -0.004 0.000 0.774 81 G HN 0.206 nan 8.290 nan 0.000 0.545 82 R N -2.384 118.114 120.500 -0.004 0.000 4.087 82 R HA -0.337 3.724 4.340 -0.465 0.000 0.243 82 R C 1.543 177.844 176.300 0.001 0.000 0.242 82 R CA 1.976 58.074 56.100 -0.003 0.000 0.872 82 R CB -1.396 28.900 30.300 -0.007 0.000 1.030 82 R HN 0.565 nan 8.270 nan 0.000 0.545 83 V N -0.608 119.308 119.914 0.003 0.000 1.106 83 V HA -0.474 3.367 4.120 -0.465 0.000 0.035 83 V C 1.961 178.058 176.094 0.005 0.000 2.098 83 V CA 3.255 65.558 62.300 0.006 0.000 3.032 83 V CB -1.187 30.642 31.823 0.009 0.000 1.433 83 V HN 0.646 nan 8.190 nan 0.000 0.979 84 R N 0.348 120.850 120.500 0.004 0.000 2.090 84 R HA -0.078 3.983 4.340 -0.465 0.000 0.228 84 R C 2.012 178.313 176.300 0.002 0.000 1.110 84 R CA 1.713 57.815 56.100 0.003 0.000 0.973 84 R CB -0.099 30.202 30.300 0.003 0.000 0.869 84 R HN 0.572 nan 8.270 nan 0.000 0.440 85 K N -0.376 120.025 120.400 0.001 0.000 2.404 85 K HA 0.197 4.238 4.320 -0.465 0.000 0.194 85 K C -0.774 175.826 176.600 0.000 0.000 1.023 85 K CA 0.502 56.789 56.287 0.000 0.000 1.094 85 K CB 1.312 33.811 32.500 -0.001 0.000 0.841 85 K HN 0.244 nan 8.250 nan 0.000 0.523 86 A N 1.743 124.564 122.820 0.002 0.000 2.104 86 A HA 0.106 4.147 4.320 -0.465 0.000 0.294 86 A C -0.263 177.324 177.584 0.005 0.000 0.988 86 A CA -0.846 51.193 52.037 0.002 0.000 0.992 86 A CB 0.327 19.327 19.000 0.000 0.000 1.198 86 A HN 0.147 nan 8.150 nan 0.000 0.345 87 E N 1.535 121.739 120.200 0.007 0.000 3.491 87 E HA 0.486 4.557 4.350 -0.465 0.000 0.337 87 E C 0.280 176.888 176.600 0.013 0.000 0.545 87 E CA -0.966 55.440 56.400 0.011 0.000 2.130 87 E CB 0.264 29.970 29.700 0.010 0.000 2.087 87 E HN 0.477 nan 8.360 nan 0.000 0.434 88 R N 0.045 120.554 120.500 0.015 0.000 2.523 88 R HA 0.109 4.171 4.340 -0.465 0.000 0.281 88 R C 0.202 176.512 176.300 0.016 0.000 0.969 88 R CA 1.535 57.645 56.100 0.017 0.000 1.093 88 R CB -0.088 30.221 30.300 0.015 0.000 0.917 88 R HN 0.704 nan 8.270 nan 0.000 0.408 89 A N 1.648 124.480 122.820 0.020 0.000 3.555 89 A HA -0.157 3.884 4.320 -0.465 0.000 0.216 89 A C 1.626 179.221 177.584 0.019 0.000 0.826 89 A CA 0.825 52.873 52.037 0.018 0.000 1.969 89 A CB -2.314 16.694 19.000 0.013 0.000 0.742 89 A HN 0.844 nan 8.150 nan 0.000 0.670 90 G N 1.390 110.200 108.800 0.017 0.000 2.739 90 G HA2 0.130 3.811 3.960 -0.465 0.000 0.216 90 G HA3 0.130 3.811 3.960 -0.465 0.000 0.216 90 G C -0.115 174.795 174.900 0.016 0.000 1.298 90 G CA 1.882 46.989 45.100 0.012 0.000 0.804 90 G HN 0.800 nan 8.290 nan 0.000 0.623 91 P HA 0.234 nan 4.420 nan 0.000 0.323 91 P C -0.106 177.210 177.300 0.027 0.000 1.309 91 P CA -0.759 62.363 63.100 0.036 0.000 0.739 91 P CB 0.279 32.015 31.700 0.060 0.000 1.454 92 R N -0.424 120.096 120.500 0.033 0.000 2.697 92 R HA 0.035 4.096 4.340 -0.465 0.000 0.265 92 R C 0.692 177.007 176.300 0.024 0.000 1.009 92 R CA 0.772 56.887 56.100 0.026 0.000 1.099 92 R CB -1.513 28.806 30.300 0.032 0.000 0.965 92 R HN 0.586 nan 8.270 nan 0.000 0.428 93 T N -1.161 113.396 114.554 0.005 0.000 3.037 93 T HA 0.126 4.197 4.350 -0.465 0.000 0.251 93 T C 0.601 175.296 174.700 -0.008 0.000 1.079 93 T CA -0.257 61.833 62.100 -0.016 0.000 1.067 93 T CB 0.221 69.063 68.868 -0.044 0.000 0.948 93 T HN 0.428 nan 8.240 nan 0.000 0.496 94 L N 1.834 123.061 121.223 0.006 0.000 2.349 94 L HA 0.728 4.789 4.340 -0.465 0.000 0.278 94 L C -1.869 175.020 176.870 0.032 0.000 0.996 94 L CA -0.614 54.228 54.840 0.004 0.000 0.825 94 L CB 1.954 44.006 42.059 -0.012 0.000 1.243 94 L HN -0.064 nan 8.230 nan 0.000 0.412 95 D N 4.816 125.243 120.400 0.044 0.000 2.408 95 D HA 0.468 4.829 4.640 -0.465 0.000 0.243 95 D C -1.357 174.973 176.300 0.049 0.000 1.075 95 D CA -0.004 54.033 54.000 0.062 0.000 0.832 95 D CB 1.262 42.114 40.800 0.087 0.000 1.162 95 D HN 0.555 nan 8.370 nan 0.000 0.515 96 L N 3.602 124.857 121.223 0.053 0.000 2.342 96 L HA 0.439 4.500 4.340 -0.465 0.000 0.276 96 L C -0.648 176.261 176.870 0.065 0.000 0.997 96 L CA -0.806 54.065 54.840 0.051 0.000 0.838 96 L CB 1.666 43.755 42.059 0.050 0.000 1.224 96 L HN 0.184 nan 8.230 nan 0.000 0.416 97 D N 4.518 124.944 120.400 0.044 0.000 2.391 97 D HA 0.404 4.765 4.640 -0.465 0.000 0.245 97 D C 0.044 176.384 176.300 0.067 0.000 1.069 97 D CA -0.325 53.700 54.000 0.041 0.000 0.831 97 D CB 2.912 43.617 40.800 -0.160 0.000 1.204 97 D HN 0.313 nan 8.370 nan 0.000 0.503 98 I N 3.128 123.783 120.570 0.141 0.000 2.483 98 I HA 0.014 3.905 4.170 -0.465 0.000 0.291 98 I C 1.817 178.056 176.117 0.202 0.000 1.112 98 I CA 0.071 61.473 61.300 0.170 0.000 1.350 98 I CB 0.483 38.595 38.000 0.187 0.000 1.419 98 I HN 0.275 nan 8.210 nan 0.000 0.523 99 M N 5.804 125.502 119.600 0.164 0.000 2.216 99 M HA 0.147 4.348 4.480 -0.465 0.000 0.264 99 M C 0.267 176.696 176.300 0.215 0.000 1.080 99 M CA 1.405 56.809 55.300 0.174 0.000 1.153 99 M CB 0.245 32.900 32.600 0.092 0.000 1.356 99 M HN 0.404 nan 8.290 nan 0.000 0.432 100 L N -1.259 120.097 121.223 0.222 0.000 2.434 100 L HA 0.453 4.514 4.340 -0.465 0.000 0.260 100 L C -1.570 175.457 176.870 0.262 0.000 0.983 100 L CA -0.652 54.322 54.840 0.224 0.000 0.820 100 L CB 2.801 44.954 42.059 0.156 0.000 1.361 100 L HN -0.052 nan 8.230 nan 0.000 0.410 101 F N 1.893 121.891 119.950 0.081 0.000 2.610 101 F HA 0.642 5.159 4.527 -0.018 0.000 0.355 101 F C 0.740 176.557 175.800 0.027 0.000 1.140 101 F CA 0.336 58.359 58.000 0.039 0.000 1.037 101 F CB 1.039 40.061 39.000 0.036 0.000 1.287 101 F HN 0.677 nan 8.300 nan 0.000 0.457 102 G N 4.973 113.668 108.800 -0.175 0.000 2.582 102 G HA2 -0.371 3.310 3.960 -0.465 0.000 0.288 102 G HA3 -0.371 3.310 3.960 -0.465 0.000 0.288 102 G C 0.455 175.380 174.900 0.041 0.000 1.247 102 G CA 0.408 45.466 45.100 -0.070 0.000 0.972 102 G HN 0.603 nan 8.290 nan 0.000 0.557 103 N N 1.959 120.695 118.700 0.059 0.000 2.238 103 N HA 0.157 4.618 4.740 -0.465 0.000 0.222 103 N C 0.294 175.861 175.510 0.096 0.000 1.133 103 N CA 0.281 53.370 53.050 0.064 0.000 0.854 103 N CB 0.508 39.021 38.487 0.044 0.000 1.041 103 N HN 0.628 nan 8.380 nan 0.000 0.510 104 E N 0.708 120.993 120.200 0.142 0.000 2.373 104 E HA 0.160 4.231 4.350 -0.465 0.000 0.267 104 E C -0.359 176.316 176.600 0.124 0.000 1.032 104 E CA 0.040 56.526 56.400 0.144 0.000 0.889 104 E CB 1.846 31.673 29.700 0.212 0.000 0.984 104 E HN -0.159 nan 8.360 nan 0.000 0.425 105 V N 5.439 125.406 119.914 0.089 0.000 2.384 105 V HA 0.357 4.198 4.120 -0.465 0.000 0.287 105 V C -0.004 176.120 176.094 0.051 0.000 1.020 105 V CA -0.483 61.864 62.300 0.078 0.000 0.850 105 V CB 0.856 32.718 31.823 0.065 0.000 0.987 105 V HN 0.483 nan 8.190 nan 0.000 0.436 106 I N 4.825 125.423 120.570 0.046 0.000 2.436 106 I HA 0.504 4.395 4.170 -0.465 0.000 0.289 106 I C -0.437 175.688 176.117 0.013 0.000 1.010 106 I CA -0.416 60.892 61.300 0.013 0.000 1.098 106 I CB 1.876 39.864 38.000 -0.019 0.000 1.266 106 I HN 0.458 nan 8.210 nan 0.000 0.434 107 N N 4.846 123.547 118.700 0.002 0.000 2.682 107 N HA 0.391 4.852 4.740 -0.465 0.000 0.252 107 N C -0.866 174.636 175.510 -0.014 0.000 1.081 107 N CA -0.312 52.736 53.050 -0.002 0.000 0.844 107 N CB 1.899 40.387 38.487 0.003 0.000 1.167 107 N HN 0.746 nan 8.380 nan 0.000 0.523 108 T N -2.823 111.718 114.554 -0.022 0.000 2.883 108 T HA 0.349 4.420 4.350 -0.465 0.000 0.296 108 T C 0.950 175.630 174.700 -0.033 0.000 1.117 108 T CA -0.702 61.382 62.100 -0.027 0.000 1.006 108 T CB 2.450 71.300 68.868 -0.031 0.000 1.191 108 T HN 0.234 nan 8.240 nan 0.000 0.508 109 E N 0.301 120.481 120.200 -0.033 0.000 2.085 109 E HA -0.170 3.901 4.350 -0.465 0.000 0.194 109 E C 2.058 178.633 176.600 -0.041 0.000 0.994 109 E CA 1.022 57.398 56.400 -0.039 0.000 0.801 109 E CB 0.017 29.697 29.700 -0.033 0.000 0.743 109 E HN 0.562 nan 8.360 nan 0.000 0.453 110 R N -0.720 119.759 120.500 -0.034 0.000 2.115 110 R HA 0.009 4.070 4.340 -0.465 0.000 0.226 110 R C 0.059 176.343 176.300 -0.026 0.000 1.100 110 R CA 0.479 56.561 56.100 -0.030 0.000 0.980 110 R CB 0.147 30.430 30.300 -0.029 0.000 0.875 110 R HN 0.072 nan 8.270 nan 0.000 0.445 111 L N 0.048 121.255 121.223 -0.027 0.000 2.562 111 L HA 0.279 4.340 4.340 -0.465 0.000 0.266 111 L C -1.531 175.331 176.870 -0.013 0.000 0.949 111 L CA -0.045 54.786 54.840 -0.015 0.000 0.879 111 L CB 2.451 44.495 42.059 -0.025 0.000 1.278 111 L HN -0.213 nan 8.230 nan 0.000 0.404 112 T N 4.210 118.764 114.554 0.001 0.000 2.809 112 T HA 0.760 4.831 4.350 -0.465 0.000 0.284 112 T C -1.029 173.711 174.700 0.066 0.000 0.992 112 T CA -0.419 61.691 62.100 0.016 0.000 0.957 112 T CB 1.538 70.401 68.868 -0.008 0.000 0.942 112 T HN 0.308 nan 8.240 nan 0.000 0.439 113 V N 6.085 126.048 119.914 0.081 0.000 2.577 113 V HA 0.408 4.249 4.120 -0.465 0.000 0.303 113 V C -2.409 173.764 176.094 0.132 0.000 1.042 113 V CA -2.319 60.060 62.300 0.131 0.000 0.872 113 V CB 2.086 33.990 31.823 0.136 0.000 0.998 113 V HN 0.643 nan 8.190 nan 0.000 0.423 114 P HA 0.067 nan 4.420 nan 0.000 0.267 114 P C -0.320 177.105 177.300 0.207 0.000 1.200 114 P CA -0.027 63.204 63.100 0.218 0.000 0.772 114 P CB 0.193 32.057 31.700 0.273 0.000 0.855 115 H N 2.234 121.390 119.070 0.144 0.000 3.140 115 H HA -0.136 4.137 4.556 -0.470 0.000 0.316 115 H C 1.056 176.463 175.328 0.132 0.000 0.986 115 H CA 0.444 56.585 56.048 0.155 0.000 1.397 115 H CB 0.163 29.997 29.762 0.120 0.000 1.377 115 H HN 0.478 nan 8.280 nan 0.000 0.585 116 Y N 2.407 122.495 120.300 -0.354 0.000 2.315 116 Y HA -0.128 4.141 4.550 -0.469 0.000 0.288 116 Y C 1.205 177.061 175.900 -0.073 0.000 1.154 116 Y CA 1.539 59.538 58.100 -0.168 0.000 1.229 116 Y CB -0.141 38.206 38.460 -0.188 0.000 0.980 116 Y HN 0.659 nan 8.280 nan 0.000 0.540 117 D N -0.092 119.644 120.400 -1.106 0.000 2.440 117 D HA 0.047 4.408 4.640 -0.465 0.000 0.216 117 D C 1.878 177.996 176.300 -0.304 0.000 1.150 117 D CA 0.356 53.902 54.000 -0.756 0.000 0.832 117 D CB -0.316 39.910 40.800 -0.956 0.000 0.992 117 D HN 0.520 nan 8.370 nan 0.000 0.502 118 M N -0.836 118.689 119.600 -0.124 0.000 2.213 118 M HA -0.070 4.131 4.480 -0.465 0.000 0.263 118 M C 1.244 177.441 176.300 -0.172 0.000 1.062 118 M CA 1.312 56.548 55.300 -0.106 0.000 1.105 118 M CB -0.290 32.324 32.600 0.024 0.000 1.385 118 M HN -0.193 nan 8.290 nan 0.000 0.417 119 K N 0.653 120.944 120.400 -0.182 0.000 2.555 119 K HA 0.054 4.095 4.320 -0.465 0.000 0.193 119 K C 0.602 177.174 176.600 -0.046 0.000 1.032 119 K CA 0.429 56.597 56.287 -0.198 0.000 1.004 119 K CB -0.198 32.112 32.500 -0.316 0.000 0.804 119 K HN 0.514 nan 8.250 nan 0.000 0.496 120 N N 0.843 119.510 118.700 -0.055 0.000 2.203 120 N HA 0.042 4.503 4.740 -0.465 0.000 0.207 120 N C -0.514 175.074 175.510 0.131 0.000 1.130 120 N CA 0.152 53.249 53.050 0.078 0.000 0.861 120 N CB 0.741 39.202 38.487 -0.043 0.000 1.005 120 N HN 0.050 nan 8.380 nan 0.000 0.507 121 R N 0.057 120.461 120.500 -0.160 0.000 2.272 121 R HA 0.312 4.374 4.340 -0.465 0.000 0.323 121 R C 1.147 176.998 176.300 -0.748 0.000 1.002 121 R CA -0.333 55.455 56.100 -0.520 0.000 0.900 121 R CB 1.057 30.786 30.300 -0.952 0.000 1.151 121 R HN -0.027 nan 8.270 nan 0.000 0.507 122 G N 2.553 111.013 108.800 -0.567 0.000 2.448 122 G HA2 -0.261 3.420 3.960 -0.465 0.000 0.219 122 G HA3 -0.261 3.420 3.960 -0.465 0.000 0.219 122 G C 1.060 175.783 174.900 -0.295 0.000 1.127 122 G CA 0.402 45.067 45.100 -0.726 0.000 0.766 122 G HN 0.663 nan 8.290 nan 0.000 0.552 123 F N -0.840 119.050 119.950 -0.100 0.000 2.604 123 F HA 0.359 4.607 4.527 -0.464 0.000 0.298 123 F C 2.228 177.956 175.800 -0.121 0.000 1.131 123 F CA 0.323 58.280 58.000 -0.072 0.000 1.457 123 F CB -0.200 38.790 39.000 -0.017 0.000 1.095 123 F HN 0.061 nan 8.300 nan 0.000 0.574 124 M N -0.026 119.269 119.600 -0.509 0.000 2.557 124 M HA 0.115 4.316 4.480 -0.465 0.000 0.262 124 M C 2.106 178.227 176.300 -0.298 0.000 1.168 124 M CA 0.853 55.954 55.300 -0.331 0.000 1.194 124 M CB -0.192 32.169 32.600 -0.398 0.000 1.311 124 M HN 0.206 nan 8.290 nan 0.000 0.489 125 L N -1.432 119.519 121.223 -0.452 0.000 2.109 125 L HA -0.142 3.919 4.340 -0.465 0.000 0.207 125 L C 2.106 178.735 176.870 -0.403 0.000 1.086 125 L CA 1.449 56.011 54.840 -0.463 0.000 0.760 125 L CB -0.522 41.098 42.059 -0.733 0.000 0.910 125 L HN 0.433 nan 8.230 nan 0.000 0.437 126 W N 0.711 121.789 121.300 -0.370 0.000 2.379 126 W HA -0.084 4.299 4.660 -0.462 0.000 0.307 126 W C -0.255 176.101 176.519 -0.272 0.000 1.200 126 W CA 0.421 57.592 57.345 -0.291 0.000 1.297 126 W CB -1.593 27.641 29.460 -0.378 0.000 1.140 126 W HN 0.094 nan 8.180 nan 0.000 0.507 127 P HA -0.194 nan 4.420 nan 0.000 0.217 127 P C 1.676 179.000 177.300 0.041 0.000 1.150 127 P CA 1.242 64.291 63.100 -0.084 0.000 0.832 127 P CB -0.227 31.439 31.700 -0.058 0.000 0.787 128 L N -1.223 119.980 121.223 -0.033 0.000 2.017 128 L HA -0.109 3.952 4.340 -0.465 0.000 0.208 128 L C 2.232 179.068 176.870 -0.058 0.000 1.073 128 L CA 1.739 56.523 54.840 -0.093 0.000 0.745 128 L CB -1.512 40.434 42.059 -0.188 0.000 0.894 128 L HN -0.139 nan 8.230 nan 0.000 0.432 129 F N 0.504 120.373 119.950 -0.134 0.000 2.216 129 F HA -0.211 4.036 4.527 -0.467 0.000 0.300 129 F C 2.457 178.271 175.800 0.024 0.000 1.085 129 F CA 1.902 59.857 58.000 -0.076 0.000 1.326 129 F CB -0.255 38.691 39.000 -0.090 0.000 1.027 129 F HN 0.361 nan 8.300 nan 0.000 0.497 130 E N 0.669 120.907 120.200 0.063 0.000 2.110 130 E HA -0.224 3.847 4.350 -0.465 0.000 0.193 130 E C 2.080 178.643 176.600 -0.061 0.000 0.988 130 E CA 1.854 58.265 56.400 0.019 0.000 0.804 130 E CB -0.337 29.490 29.700 0.211 0.000 0.745 130 E HN 0.695 nan 8.360 nan 0.000 0.458 131 I N -3.499 117.054 120.570 -0.029 0.000 3.783 131 I HA 0.348 4.239 4.170 -0.465 0.000 0.310 131 I C 0.717 176.806 176.117 -0.046 0.000 1.274 131 I CA 0.156 61.450 61.300 -0.009 0.000 1.294 131 I CB 0.896 38.942 38.000 0.078 0.000 1.051 131 I HN -0.003 nan 8.210 nan 0.000 0.435 132 A N 2.425 125.157 122.820 -0.147 0.000 3.453 132 A HA 0.494 4.535 4.320 -0.465 0.000 0.262 132 A C -1.988 175.456 177.584 -0.233 0.000 1.026 132 A CA -0.673 51.257 52.037 -0.178 0.000 0.938 132 A CB -0.162 18.657 19.000 -0.302 0.000 1.246 132 A HN 0.119 nan 8.150 nan 0.000 0.546 133 P HA -0.093 nan 4.420 nan 0.000 0.223 133 P C 0.394 177.645 177.300 -0.082 0.000 1.151 133 P CA 1.128 63.950 63.100 -0.463 0.000 0.787 133 P CB 0.407 31.672 31.700 -0.724 0.000 0.788 134 E N -0.259 119.898 120.200 -0.073 0.000 2.437 134 E HA 0.113 4.184 4.350 -0.465 0.000 0.189 134 E C 0.769 177.349 176.600 -0.034 0.000 1.054 134 E CA -0.665 55.726 56.400 -0.015 0.000 0.874 134 E CB -0.523 29.167 29.700 -0.017 0.000 1.011 134 E HN 0.321 nan 8.360 nan 0.000 0.474 135 L N 1.392 122.561 121.223 -0.089 0.000 2.525 135 L HA -0.022 4.039 4.340 -0.465 0.000 0.278 135 L C -0.434 176.361 176.870 -0.126 0.000 1.218 135 L CA 0.090 54.824 54.840 -0.177 0.000 0.878 135 L CB 0.548 42.388 42.059 -0.365 0.000 1.127 135 L HN -0.228 nan 8.230 nan 0.000 0.492 136 V N 5.204 125.040 119.914 -0.130 0.000 2.604 136 V HA 0.361 4.202 4.120 -0.465 0.000 0.305 136 V C -0.123 175.914 176.094 -0.096 0.000 1.043 136 V CA -0.663 61.619 62.300 -0.030 0.000 0.888 136 V CB 1.526 33.362 31.823 0.023 0.000 0.995 136 V HN 0.483 nan 8.190 nan 0.000 0.429 137 F N 4.338 124.280 119.950 -0.014 0.000 2.444 137 F HA 0.299 4.555 4.527 -0.451 0.000 0.331 137 F C -1.024 174.783 175.800 0.011 0.000 1.167 137 F CA -1.376 56.621 58.000 -0.005 0.000 1.262 137 F CB 0.322 39.314 39.000 -0.014 0.000 1.196 137 F HN 0.359 nan 8.300 nan 0.000 0.583 138 P HA -0.182 nan 4.420 nan 0.000 0.219 138 P C 0.776 178.144 177.300 0.112 0.000 1.146 138 P CA 1.497 64.673 63.100 0.128 0.000 0.808 138 P CB -0.026 31.750 31.700 0.126 0.000 0.779 139 D N -1.849 118.629 120.400 0.129 0.000 2.349 139 D HA 0.035 4.396 4.640 -0.465 0.000 0.224 139 D C 1.453 177.794 176.300 0.068 0.000 1.029 139 D CA 0.855 54.900 54.000 0.074 0.000 0.879 139 D CB -0.804 40.021 40.800 0.042 0.000 0.906 139 D HN 0.247 nan 8.370 nan 0.000 0.528 140 G N -0.003 108.856 108.800 0.099 0.000 2.194 140 G HA2 -0.267 3.414 3.960 -0.465 0.000 0.236 140 G HA3 -0.267 3.414 3.960 -0.465 0.000 0.236 140 G C -0.050 174.904 174.900 0.091 0.000 0.987 140 G CA -0.039 45.109 45.100 0.080 0.000 0.635 140 G HN 0.448 nan 8.290 nan 0.000 0.520 141 E N 0.658 120.923 120.200 0.107 0.000 2.360 141 E HA 0.473 4.544 4.350 -0.465 0.000 0.269 141 E C 0.729 177.455 176.600 0.210 0.000 1.022 141 E CA 0.088 56.542 56.400 0.090 0.000 0.887 141 E CB 0.454 30.137 29.700 -0.028 0.000 0.990 141 E HN 0.430 nan 8.360 nan 0.000 0.426 142 M N 3.327 123.010 119.600 0.138 0.000 2.180 142 M HA 0.056 4.257 4.480 -0.465 0.000 0.358 142 M C 0.962 177.373 176.300 0.186 0.000 1.233 142 M CA -0.407 54.985 55.300 0.153 0.000 1.114 142 M CB 1.003 33.659 32.600 0.094 0.000 1.594 142 M HN 0.539 nan 8.290 nan 0.000 0.467 143 L N 4.723 126.081 121.223 0.225 0.000 2.042 143 L HA -0.211 3.850 4.340 -0.465 0.000 0.210 143 L C 2.637 179.531 176.870 0.039 0.000 1.076 143 L CA 2.127 57.085 54.840 0.198 0.000 0.749 143 L CB -0.570 41.569 42.059 0.133 0.000 0.893 143 L HN 0.796 nan 8.230 nan 0.000 0.432 144 R N -0.826 119.728 120.500 0.090 0.000 2.105 144 R HA -0.253 3.808 4.340 -0.465 0.000 0.239 144 R C 2.164 178.493 176.300 0.048 0.000 1.135 144 R CA 1.761 57.879 56.100 0.030 0.000 0.967 144 R CB -0.823 29.595 30.300 0.197 0.000 0.861 144 R HN 0.497 nan 8.270 nan 0.000 0.442 145 Q N 1.288 121.133 119.800 0.074 0.000 2.083 145 Q HA -0.008 4.053 4.340 -0.465 0.000 0.198 145 Q C 2.047 178.065 176.000 0.030 0.000 0.969 145 Q CA 1.531 57.379 55.803 0.075 0.000 0.838 145 Q CB -0.080 28.683 28.738 0.041 0.000 0.900 145 Q HN 0.517 nan 8.270 nan 0.000 0.436 146 I N 0.093 120.651 120.570 -0.020 0.000 2.208 146 I HA -0.284 3.607 4.170 -0.465 0.000 0.245 146 I C 1.889 177.978 176.117 -0.046 0.000 1.097 146 I CA 1.027 62.298 61.300 -0.049 0.000 1.363 146 I CB -0.206 37.746 38.000 -0.081 0.000 1.051 146 I HN 0.255 nan 8.210 nan 0.000 0.413 147 L N -0.662 120.453 121.223 -0.180 0.000 2.291 147 L HA -0.188 3.873 4.340 -0.465 0.000 0.214 147 L C 2.196 178.946 176.870 -0.200 0.000 1.120 147 L CA 1.113 55.759 54.840 -0.324 0.000 0.799 147 L CB -0.657 40.882 42.059 -0.866 0.000 0.925 147 L HN 0.298 nan 8.230 nan 0.000 0.446 148 H N -1.303 117.710 119.070 -0.095 0.000 2.512 148 H HA -0.055 4.222 4.556 -0.466 0.000 0.279 148 H C 1.969 177.273 175.328 -0.039 0.000 0.999 148 H CA 1.542 57.567 56.048 -0.039 0.000 1.283 148 H CB 0.419 30.160 29.762 -0.036 0.000 1.421 148 H HN 0.331 nan 8.280 nan 0.000 0.554 149 T N -2.778 111.800 114.554 0.039 0.000 3.004 149 T HA 0.284 4.355 4.350 -0.465 0.000 0.266 149 T C 0.686 175.322 174.700 -0.108 0.000 0.986 149 T CA -0.428 61.661 62.100 -0.019 0.000 0.902 149 T CB 0.655 69.510 68.868 -0.022 0.000 1.118 149 T HN -0.016 nan 8.240 nan 0.000 0.522 150 R N 0.983 121.372 120.500 -0.185 0.000 2.664 150 R HA 0.786 4.847 4.340 -0.465 0.000 0.286 150 R C -0.781 175.133 176.300 -0.644 0.000 0.967 150 R CA -0.745 55.091 56.100 -0.439 0.000 0.933 150 R CB 1.746 31.725 30.300 -0.535 0.000 1.146 150 R HN 0.289 nan 8.270 nan 0.000 0.468 151 A N 3.018 125.463 122.820 -0.625 0.000 2.320 151 A HA 0.580 4.621 4.320 -0.465 0.000 0.287 151 A C -0.966 176.211 177.584 -0.679 0.000 1.181 151 A CA -0.128 51.641 52.037 -0.446 0.000 0.831 151 A CB 0.049 18.913 19.000 -0.226 0.000 1.102 151 A HN 0.505 nan 8.150 nan 0.000 0.513 152 F N 0.557 120.541 119.950 0.057 0.000 2.593 152 F HA 0.350 4.599 4.527 -0.464 0.000 0.320 152 F C 0.118 175.987 175.800 0.117 0.000 1.060 152 F CA -0.989 57.066 58.000 0.092 0.000 0.940 152 F CB 1.387 40.489 39.000 0.169 0.000 1.268 152 F HN 0.504 nan 8.300 nan 0.000 0.475 153 D N 1.371 121.970 120.400 0.331 0.000 2.423 153 D HA 0.007 4.368 4.640 -0.465 0.000 0.238 153 D C 0.125 176.555 176.300 0.216 0.000 1.142 153 D CA -0.128 54.006 54.000 0.223 0.000 0.884 153 D CB 0.661 41.581 40.800 0.200 0.000 1.199 153 D HN 0.471 nan 8.370 nan 0.000 0.438 154 K N 1.171 121.650 120.400 0.131 0.000 2.511 154 K HA 0.013 4.054 4.320 -0.465 0.000 0.280 154 K C -0.914 175.735 176.600 0.081 0.000 1.008 154 K CA -0.014 56.318 56.287 0.074 0.000 1.050 154 K CB 0.369 32.892 32.500 0.039 0.000 0.889 154 K HN 0.271 nan 8.250 nan 0.000 0.484 155 L N 4.566 125.799 121.223 0.017 0.000 2.427 155 L HA 0.354 4.415 4.340 -0.465 0.000 0.264 155 L C -1.266 175.659 176.870 0.092 0.000 0.989 155 L CA -0.428 54.460 54.840 0.080 0.000 0.865 155 L CB 1.209 43.324 42.059 0.094 0.000 1.209 155 L HN 0.683 nan 8.230 nan 0.000 0.430 156 N N 3.370 122.139 118.700 0.115 0.000 2.483 156 N HA 0.299 4.760 4.740 -0.465 0.000 0.269 156 N C -0.403 175.186 175.510 0.131 0.000 1.209 156 N CA -0.394 52.703 53.050 0.077 0.000 0.969 156 N CB 1.180 39.680 38.487 0.021 0.000 1.173 156 N HN 0.506 nan 8.380 nan 0.000 0.475 157 K N 0.169 120.560 120.400 -0.016 0.000 2.168 157 K HA 0.068 4.109 4.320 -0.465 0.000 0.258 157 K C 0.587 177.214 176.600 0.046 0.000 1.010 157 K CA -0.444 55.761 56.287 -0.136 0.000 0.929 157 K CB 1.127 33.475 32.500 -0.252 0.000 0.998 157 K HN 0.470 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.268 121.300 -0.053 0.000 2.388 158 W HA 0.000 4.382 4.660 -0.463 0.000 0.303 158 W CA 0.000 57.364 57.345 0.032 0.000 1.226 158 W CB 0.000 29.532 29.460 0.120 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535