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 3em0_1_B DATA FIRST_RESID 0 DATA SEQUENCE SAFNGKWETE SQEGYEPFCK LIGIPDDVIA KGRDFKLVTE IVQNGDDFTW DATA SEQUENCE TQYYPNNHVV TNKFIVGKES DMETVGGKKF KGIVSMEGGK LTISFPKYQQ DATA SEQUENCE TTEISGGKLV ETSTASGAQG TAVLVRTSKK VLVPR 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 0.000 174.657 174.600 0.095 0.000 1.055 0 S CA 0.000 58.254 58.200 0.090 0.000 1.107 0 S CB 0.000 63.226 63.200 0.044 0.000 0.593 1 A N 0.341 123.187 122.820 0.043 0.000 2.123 1 A HA 0.296 4.618 4.320 0.003 0.000 0.214 1 A C 1.022 178.605 177.584 -0.002 0.000 1.152 1 A CA 0.874 52.879 52.037 -0.052 0.000 0.728 1 A CB -0.473 18.399 19.000 -0.212 0.000 0.814 1 A HN 0.594 nan 8.150 nan 0.000 0.464 2 F N 0.404 120.517 119.950 0.272 0.000 2.710 2 F HA 0.116 4.645 4.527 0.003 0.000 0.298 2 F C 1.148 177.185 175.800 0.395 0.000 1.137 2 F CA -0.242 57.939 58.000 0.303 0.000 1.444 2 F CB -0.202 39.022 39.000 0.373 0.000 1.111 2 F HN 0.156 nan 8.300 nan 0.000 0.580 3 N N 1.001 119.944 118.700 0.404 0.000 2.483 3 N HA 0.340 5.082 4.740 0.003 0.000 0.264 3 N C 0.398 176.029 175.510 0.202 0.000 1.197 3 N CA 1.415 54.609 53.050 0.239 0.000 0.927 3 N CB 0.524 39.069 38.487 0.096 0.000 1.065 3 N HN 0.425 nan 8.380 nan 0.000 0.461 4 G N 2.332 111.209 108.800 0.128 0.000 2.331 4 G HA2 -0.110 3.851 3.960 0.003 0.000 0.479 4 G HA3 -0.110 3.851 3.960 0.003 0.000 0.479 4 G C -1.428 173.400 174.900 -0.120 0.000 1.262 4 G CA -0.780 44.272 45.100 -0.080 0.000 1.029 4 G HN 0.524 nan 8.290 nan 0.000 0.487 5 K N -0.531 119.670 120.400 -0.332 0.000 2.159 5 K HA 0.581 4.902 4.320 0.003 0.000 0.266 5 K C -1.384 174.941 176.600 -0.458 0.000 0.975 5 K CA -0.357 55.807 56.287 -0.205 0.000 0.865 5 K CB 1.631 34.063 32.500 -0.114 0.000 1.087 5 K HN 0.441 nan 8.250 nan 0.000 0.446 6 W N 1.397 122.694 121.300 -0.005 0.000 2.957 6 W HA 0.233 4.895 4.660 0.003 0.000 0.336 6 W C -0.319 176.203 176.519 0.004 0.000 1.087 6 W CA -0.653 56.691 57.345 -0.001 0.000 1.235 6 W CB 1.470 30.934 29.460 0.006 0.000 1.399 6 W HN 0.436 nan 8.180 nan 0.000 0.480 7 E N 1.562 121.875 120.200 0.187 0.000 2.145 7 E HA 0.423 4.774 4.350 0.003 0.000 0.270 7 E C -0.285 176.365 176.600 0.083 0.000 0.906 7 E CA -0.441 56.012 56.400 0.088 0.000 0.761 7 E CB 1.096 30.802 29.700 0.011 0.000 1.116 7 E HN 0.243 nan 8.360 nan 0.000 0.408 8 T N 4.100 118.679 114.554 0.043 0.000 2.905 8 T HA -0.030 4.322 4.350 0.003 0.000 0.299 8 T C 0.681 175.376 174.700 -0.008 0.000 1.024 8 T CA 0.542 62.653 62.100 0.018 0.000 1.151 8 T CB 0.626 69.480 68.868 -0.023 0.000 0.987 8 T HN 0.680 nan 8.240 nan 0.000 0.535 9 E N 1.559 121.764 120.200 0.008 0.000 2.288 9 E HA 0.105 4.457 4.350 0.003 0.000 0.200 9 E C 0.385 176.977 176.600 -0.013 0.000 0.880 9 E CA -0.019 56.381 56.400 0.000 0.000 0.971 9 E CB 0.617 30.332 29.700 0.025 0.000 0.954 9 E HN 0.690 nan 8.360 nan 0.000 0.489 10 S N -0.393 115.303 115.700 -0.006 0.000 2.564 10 S HA 0.462 4.934 4.470 0.003 0.000 0.274 10 S C -0.956 173.638 174.600 -0.010 0.000 1.124 10 S CA -0.930 57.262 58.200 -0.014 0.000 0.869 10 S CB 1.815 65.014 63.200 -0.002 0.000 1.105 10 S HN 0.113 nan 8.310 nan 0.000 0.472 11 Q N 0.873 120.664 119.800 -0.015 0.000 2.891 11 Q HA 0.339 4.681 4.340 0.003 0.000 0.242 11 Q C -1.520 174.515 176.000 0.057 0.000 0.959 11 Q CA -0.192 55.621 55.803 0.017 0.000 0.707 11 Q CB 1.585 30.326 28.738 0.005 0.000 1.283 11 Q HN 0.687 nan 8.270 nan 0.000 0.480 12 E N 0.140 120.362 120.200 0.038 0.000 2.229 12 E HA 0.396 4.748 4.350 0.003 0.000 0.283 12 E C 0.791 177.426 176.600 0.059 0.000 1.030 12 E CA 0.636 57.066 56.400 0.049 0.000 0.836 12 E CB 0.965 30.681 29.700 0.027 0.000 1.068 12 E HN 0.749 nan 8.360 nan 0.000 0.401 13 G N 2.737 111.597 108.800 0.099 0.000 2.157 13 G HA2 -0.375 3.587 3.960 0.003 0.000 0.239 13 G HA3 -0.375 3.587 3.960 0.003 0.000 0.239 13 G C 0.612 175.617 174.900 0.175 0.000 0.982 13 G CA 0.320 45.489 45.100 0.114 0.000 0.650 13 G HN 0.669 nan 8.290 nan 0.000 0.527 14 Y N 2.134 122.475 120.300 0.068 0.000 2.081 14 Y HA -0.242 4.310 4.550 0.003 0.000 0.280 14 Y C 2.653 178.639 175.900 0.144 0.000 1.163 14 Y CA 2.812 60.972 58.100 0.100 0.000 1.135 14 Y CB 0.041 38.542 38.460 0.067 0.000 0.970 14 Y HN 0.461 nan 8.280 nan 0.000 0.498 15 E N 0.141 120.376 120.200 0.058 0.000 2.028 15 E HA -0.134 4.218 4.350 0.003 0.000 0.191 15 E C -0.390 176.184 176.600 -0.043 0.000 0.988 15 E CA 1.247 57.613 56.400 -0.058 0.000 0.799 15 E CB -2.350 27.406 29.700 0.094 0.000 0.755 15 E HN 0.398 nan 8.360 nan 0.000 0.447 16 P HA -0.091 nan 4.420 nan 0.000 0.217 16 P C 1.503 178.824 177.300 0.036 0.000 1.150 16 P CA 0.975 64.094 63.100 0.031 0.000 0.832 16 P CB -0.293 31.444 31.700 0.061 0.000 0.787 17 F N -0.119 119.794 119.950 -0.062 0.000 2.113 17 F HA -0.208 4.321 4.527 0.003 0.000 0.297 17 F C 2.111 177.853 175.800 -0.097 0.000 1.103 17 F CA 1.421 59.389 58.000 -0.054 0.000 1.248 17 F CB -0.818 38.172 39.000 -0.016 0.000 0.999 17 F HN -0.091 nan 8.300 nan 0.000 0.475 18 C N 0.900 120.183 119.300 -0.027 0.000 2.429 18 C HA -0.163 4.299 4.460 0.003 0.000 0.277 18 C C 2.692 177.580 174.990 -0.170 0.000 1.262 18 C CA 1.152 60.076 59.018 -0.156 0.000 1.733 18 C CB -1.083 26.455 27.740 -0.338 0.000 2.010 18 C HN 0.441 nan 8.230 nan 0.000 0.483 19 K N 0.523 120.837 120.400 -0.143 0.000 2.032 19 K HA -0.199 4.122 4.320 0.003 0.000 0.209 19 K C 1.971 178.489 176.600 -0.137 0.000 1.048 19 K CA 1.364 57.583 56.287 -0.113 0.000 0.927 19 K CB -0.487 31.968 32.500 -0.075 0.000 0.712 19 K HN 0.485 nan 8.250 nan 0.000 0.441 20 L N 1.635 122.751 121.223 -0.178 0.000 2.042 20 L HA -0.145 4.196 4.340 0.003 0.000 0.210 20 L C 2.173 178.899 176.870 -0.240 0.000 1.076 20 L CA 1.313 56.030 54.840 -0.205 0.000 0.749 20 L CB -0.190 41.723 42.059 -0.243 0.000 0.893 20 L HN 0.246 nan 8.230 nan 0.000 0.432 21 I N -3.832 116.549 120.570 -0.316 0.000 3.428 21 I HA 0.272 4.444 4.170 0.003 0.000 0.286 21 I C 1.310 177.316 176.117 -0.184 0.000 1.287 21 I CA 0.689 61.818 61.300 -0.285 0.000 1.396 21 I CB -0.275 37.509 38.000 -0.361 0.000 1.062 21 I HN 0.321 nan 8.210 nan 0.000 0.471 22 G N 1.975 110.685 108.800 -0.150 0.000 2.134 22 G HA2 -0.149 3.813 3.960 0.003 0.000 0.209 22 G HA3 -0.149 3.813 3.960 0.003 0.000 0.209 22 G C 0.021 174.869 174.900 -0.085 0.000 0.993 22 G CA -0.181 44.855 45.100 -0.108 0.000 0.669 22 G HN 0.288 nan 8.290 nan 0.000 0.519 23 I N 1.607 122.125 120.570 -0.086 0.000 2.598 23 I HA 0.182 4.354 4.170 0.003 0.000 0.284 23 I C -1.532 174.555 176.117 -0.051 0.000 1.140 23 I CA -1.968 59.297 61.300 -0.058 0.000 1.420 23 I CB -0.161 37.807 38.000 -0.054 0.000 1.387 23 I HN -0.069 nan 8.210 nan 0.000 0.553 24 P HA 0.096 nan 4.420 nan 0.000 0.269 24 P C 0.357 177.649 177.300 -0.014 0.000 1.209 24 P CA -0.156 62.930 63.100 -0.024 0.000 0.776 24 P CB 0.724 32.414 31.700 -0.017 0.000 0.876 25 D N 1.186 121.580 120.400 -0.011 0.000 2.133 25 D HA -0.204 4.438 4.640 0.003 0.000 0.195 25 D C 1.403 177.715 176.300 0.020 0.000 0.997 25 D CA 1.576 55.577 54.000 0.001 0.000 0.840 25 D CB -0.358 40.443 40.800 0.002 0.000 0.947 25 D HN 0.568 nan 8.370 nan 0.000 0.452 26 D N 0.218 120.629 120.400 0.018 0.000 2.194 26 D HA -0.086 4.556 4.640 0.003 0.000 0.204 26 D C 2.006 178.329 176.300 0.039 0.000 0.964 26 D CA 0.436 54.453 54.000 0.028 0.000 0.846 26 D CB -0.439 40.373 40.800 0.020 0.000 0.962 26 D HN 0.134 nan 8.370 nan 0.000 0.490 27 V N 1.157 121.091 119.914 0.032 0.000 2.548 27 V HA -0.149 3.973 4.120 0.003 0.000 0.249 27 V C 2.737 178.881 176.094 0.082 0.000 1.055 27 V CA 0.850 63.176 62.300 0.043 0.000 1.065 27 V CB -0.395 31.443 31.823 0.025 0.000 0.681 27 V HN 0.158 nan 8.190 nan 0.000 0.462 28 I N 0.608 121.220 120.570 0.069 0.000 2.179 28 I HA -0.249 3.923 4.170 0.003 0.000 0.242 28 I C 2.675 178.924 176.117 0.220 0.000 1.088 28 I CA 1.581 62.947 61.300 0.110 0.000 1.357 28 I CB -0.546 37.451 38.000 -0.005 0.000 1.051 28 I HN 0.293 nan 8.210 nan 0.000 0.409 29 A N 0.589 123.491 122.820 0.137 0.000 1.877 29 A HA -0.261 4.060 4.320 0.003 0.000 0.216 29 A C 2.367 180.022 177.584 0.119 0.000 1.186 29 A CA 1.935 54.048 52.037 0.127 0.000 0.620 29 A CB -0.523 18.525 19.000 0.080 0.000 0.822 29 A HN 0.337 nan 8.150 nan 0.000 0.443 30 K N -0.771 119.688 120.400 0.100 0.000 2.097 30 K HA -0.085 4.237 4.320 0.003 0.000 0.206 30 K C 1.754 178.417 176.600 0.104 0.000 1.049 30 K CA 1.335 57.672 56.287 0.082 0.000 0.933 30 K CB -0.398 32.135 32.500 0.054 0.000 0.717 30 K HN 0.403 nan 8.250 nan 0.000 0.442 31 G N 0.047 108.937 108.800 0.150 0.000 2.777 31 G HA2 -0.128 3.834 3.960 0.003 0.000 0.211 31 G HA3 -0.128 3.834 3.960 0.003 0.000 0.211 31 G C 1.292 176.274 174.900 0.137 0.000 1.149 31 G CA -0.123 45.087 45.100 0.183 0.000 0.785 31 G HN 0.233 nan 8.290 nan 0.000 0.536 32 R N 0.510 121.064 120.500 0.089 0.000 2.103 32 R HA -0.118 4.224 4.340 0.003 0.000 0.242 32 R C 1.156 177.324 176.300 -0.219 0.000 1.142 32 R CA 1.880 57.851 56.100 -0.214 0.000 0.960 32 R CB -0.003 30.296 30.300 -0.002 0.000 0.858 32 R HN 0.161 nan 8.270 nan 0.000 0.439 33 D N -0.934 119.439 120.400 -0.044 0.000 2.339 33 D HA -0.037 4.604 4.640 0.003 0.000 0.217 33 D C -0.261 176.043 176.300 0.006 0.000 1.050 33 D CA 0.117 54.099 54.000 -0.031 0.000 0.856 33 D CB 0.012 40.814 40.800 0.003 0.000 0.922 33 D HN 0.099 nan 8.370 nan 0.000 0.518 34 F N 1.943 121.845 119.950 -0.080 0.000 2.506 34 F HA 0.188 4.716 4.527 0.002 0.000 0.371 34 F C 0.239 175.996 175.800 -0.073 0.000 1.078 34 F CA -0.481 57.487 58.000 -0.054 0.000 1.195 34 F CB 0.545 39.529 39.000 -0.027 0.000 1.099 34 F HN -0.479 nan 8.300 nan 0.000 0.548 35 K N 7.354 127.298 120.400 -0.760 0.000 2.264 35 K HA 0.346 4.668 4.320 0.003 0.000 0.277 35 K C -0.740 175.472 176.600 -0.645 0.000 1.067 35 K CA -0.236 55.743 56.287 -0.513 0.000 0.900 35 K CB 0.831 33.123 32.500 -0.346 0.000 1.124 35 K HN 0.667 nan 8.250 nan 0.000 0.469 36 L N 3.600 124.668 121.223 -0.258 0.000 2.418 36 L HA 0.174 4.516 4.340 0.003 0.000 0.274 36 L C -0.163 176.724 176.870 0.028 0.000 1.135 36 L CA -0.657 54.155 54.840 -0.047 0.000 0.870 36 L CB 0.718 42.812 42.059 0.058 0.000 1.154 36 L HN 0.216 nan 8.230 nan 0.000 0.462 37 V N 3.392 123.373 119.914 0.112 0.000 2.530 37 V HA 0.187 4.309 4.120 0.003 0.000 0.282 37 V C 0.433 176.708 176.094 0.301 0.000 1.048 37 V CA -0.161 62.261 62.300 0.203 0.000 0.997 37 V CB 1.430 33.368 31.823 0.191 0.000 0.987 37 V HN 0.729 nan 8.190 nan 0.000 0.477 38 T N 5.181 119.886 114.554 0.253 0.000 2.779 38 T HA 0.392 4.744 4.350 0.003 0.000 0.280 38 T C -0.406 174.403 174.700 0.182 0.000 0.987 38 T CA -0.385 61.812 62.100 0.163 0.000 0.966 38 T CB 1.153 70.067 68.868 0.077 0.000 0.933 38 T HN 0.809 nan 8.240 nan 0.000 0.442 39 E N 3.484 123.735 120.200 0.085 0.000 2.158 39 E HA 0.578 4.930 4.350 0.003 0.000 0.271 39 E C -1.170 175.389 176.600 -0.069 0.000 0.911 39 E CA -0.670 55.789 56.400 0.097 0.000 0.767 39 E CB 0.850 30.684 29.700 0.223 0.000 1.120 39 E HN 0.535 nan 8.360 nan 0.000 0.405 40 I N 4.260 124.815 120.570 -0.024 0.000 2.466 40 I HA 0.265 4.437 4.170 0.003 0.000 0.289 40 I C -0.899 175.230 176.117 0.019 0.000 1.026 40 I CA -1.106 60.145 61.300 -0.081 0.000 1.078 40 I CB 2.048 39.946 38.000 -0.170 0.000 1.249 40 I HN 0.282 nan 8.210 nan 0.000 0.429 41 V N 5.940 125.854 119.914 0.001 0.000 2.318 41 V HA 0.281 4.403 4.120 0.003 0.000 0.271 41 V C -0.036 175.951 176.094 -0.178 0.000 1.030 41 V CA -0.496 61.774 62.300 -0.050 0.000 0.844 41 V CB 1.058 32.857 31.823 -0.040 0.000 1.015 41 V HN 0.752 nan 8.190 nan 0.000 0.460 42 Q N 4.950 124.599 119.800 -0.251 0.000 2.400 42 Q HA 0.349 4.691 4.340 0.003 0.000 0.255 42 Q C -0.760 175.012 176.000 -0.379 0.000 1.008 42 Q CA -0.383 55.058 55.803 -0.603 0.000 0.841 42 Q CB 0.761 29.215 28.738 -0.474 0.000 1.220 42 Q HN 0.768 nan 8.270 nan 0.000 0.474 43 N N 3.998 122.468 118.700 -0.383 0.000 2.898 43 N HA 0.197 4.939 4.740 0.003 0.000 0.245 43 N C 0.390 175.794 175.510 -0.177 0.000 1.185 43 N CA 0.569 53.497 53.050 -0.203 0.000 0.879 43 N CB 1.458 39.866 38.487 -0.132 0.000 1.157 43 N HN 0.947 nan 8.380 nan 0.000 0.503 44 G N 2.693 111.407 108.800 -0.143 0.000 2.675 44 G HA2 -0.375 3.587 3.960 0.003 0.000 0.312 44 G HA3 -0.375 3.587 3.960 0.003 0.000 0.312 44 G C 0.481 175.376 174.900 -0.009 0.000 1.186 44 G CA 0.553 45.624 45.100 -0.048 0.000 0.965 44 G HN 0.438 nan 8.290 nan 0.000 0.548 45 D N 1.939 122.365 120.400 0.044 0.000 2.354 45 D HA 0.212 4.854 4.640 0.003 0.000 0.209 45 D C 0.287 176.681 176.300 0.156 0.000 1.015 45 D CA 0.508 54.606 54.000 0.164 0.000 0.867 45 D CB -0.051 40.827 40.800 0.130 0.000 0.933 45 D HN 0.396 nan 8.370 nan 0.000 0.520 46 D N -0.157 120.223 120.400 -0.034 0.000 2.295 46 D HA 0.217 4.859 4.640 0.003 0.000 0.248 46 D C -0.662 175.459 176.300 -0.298 0.000 1.154 46 D CA 0.075 54.018 54.000 -0.096 0.000 0.857 46 D CB 0.480 41.224 40.800 -0.095 0.000 1.117 46 D HN -0.157 nan 8.370 nan 0.000 0.468 47 F N 0.937 120.617 119.950 -0.451 0.000 2.520 47 F HA 0.400 4.929 4.527 0.003 0.000 0.322 47 F C 0.378 175.950 175.800 -0.379 0.000 1.103 47 F CA -0.728 56.956 58.000 -0.527 0.000 0.926 47 F CB 2.095 40.419 39.000 -1.126 0.000 1.154 47 F HN -0.002 nan 8.300 nan 0.000 0.453 48 T N 3.049 117.620 114.554 0.028 0.000 2.779 48 T HA 0.186 4.538 4.350 0.003 0.000 0.280 48 T C -1.401 173.447 174.700 0.246 0.000 0.987 48 T CA -0.512 61.654 62.100 0.109 0.000 0.966 48 T CB 0.962 69.859 68.868 0.050 0.000 0.933 48 T HN 0.498 nan 8.240 nan 0.000 0.442 49 W N 3.939 125.310 121.300 0.117 0.000 2.463 49 W HA 0.382 5.044 4.660 0.003 0.000 0.316 49 W C -1.055 175.520 176.519 0.094 0.000 1.004 49 W CA -0.544 56.898 57.345 0.163 0.000 1.309 49 W CB 1.490 31.104 29.460 0.258 0.000 1.288 49 W HN 0.494 nan 8.180 nan 0.000 0.423 50 T N 5.144 119.731 114.554 0.056 0.000 2.779 50 T HA 0.369 4.721 4.350 0.003 0.000 0.280 50 T C -0.384 174.243 174.700 -0.121 0.000 0.987 50 T CA -0.377 61.686 62.100 -0.061 0.000 0.966 50 T CB 1.988 70.725 68.868 -0.219 0.000 0.933 50 T HN 0.259 nan 8.240 nan 0.000 0.442 51 Q N 1.901 121.680 119.800 -0.036 0.000 2.331 51 Q HA 0.362 4.704 4.340 0.003 0.000 0.267 51 Q C -1.302 174.744 176.000 0.076 0.000 1.006 51 Q CA -0.659 55.212 55.803 0.114 0.000 0.818 51 Q CB 1.961 30.951 28.738 0.420 0.000 1.276 51 Q HN 0.673 nan 8.270 nan 0.000 0.450 52 Y N 1.972 122.465 120.300 0.321 0.000 2.595 52 Y HA 0.208 4.760 4.550 0.003 0.000 0.347 52 Y C -0.348 175.813 175.900 0.435 0.000 1.025 52 Y CA -0.404 57.892 58.100 0.326 0.000 1.295 52 Y CB 0.251 38.840 38.460 0.215 0.000 1.147 52 Y HN 0.580 nan 8.280 nan 0.000 0.515 53 Y N 4.088 124.606 120.300 0.364 0.000 2.289 53 Y HA 0.255 4.806 4.550 0.003 0.000 0.332 53 Y C -1.627 174.365 175.900 0.153 0.000 1.324 53 Y CA -2.207 56.040 58.100 0.245 0.000 1.478 53 Y CB 0.418 38.955 38.460 0.128 0.000 1.378 53 Y HN 0.388 nan 8.280 nan 0.000 0.558 54 P HA -0.059 nan 4.420 nan 0.000 0.271 54 P C -0.757 176.634 177.300 0.151 0.000 1.233 54 P CA 0.221 63.221 63.100 -0.168 0.000 0.789 54 P CB 0.324 31.744 31.700 -0.467 0.000 0.951 55 N N 0.585 119.368 118.700 0.139 0.000 2.721 55 N HA -0.261 4.481 4.740 0.003 0.000 0.249 55 N C -0.082 175.479 175.510 0.084 0.000 1.072 55 N CA 0.952 54.095 53.050 0.155 0.000 0.710 55 N CB -1.755 36.855 38.487 0.206 0.000 0.993 55 N HN 0.645 nan 8.380 nan 0.000 0.547 56 N N -0.238 118.523 118.700 0.103 0.000 2.776 56 N HA -0.197 4.545 4.740 0.003 0.000 0.250 56 N C -1.223 174.259 175.510 -0.046 0.000 1.112 56 N CA 1.029 54.104 53.050 0.042 0.000 0.733 56 N CB -1.304 37.168 38.487 -0.026 0.000 1.097 56 N HN 0.543 nan 8.380 nan 0.000 0.558 57 H N -0.461 118.708 119.070 0.165 0.000 2.604 57 H HA 0.379 4.937 4.556 0.003 0.000 0.306 57 H C -0.029 175.403 175.328 0.174 0.000 1.075 57 H CA -0.359 55.767 56.048 0.130 0.000 1.357 57 H CB 0.955 30.759 29.762 0.071 0.000 1.426 57 H HN -0.088 nan 8.280 nan 0.000 0.470 58 V N 4.867 124.899 119.914 0.196 0.000 2.394 58 V HA 0.132 4.254 4.120 0.003 0.000 0.282 58 V C 0.372 176.499 176.094 0.055 0.000 1.031 58 V CA -0.733 61.632 62.300 0.109 0.000 0.881 58 V CB 1.709 33.576 31.823 0.074 0.000 0.982 58 V HN 0.429 nan 8.190 nan 0.000 0.451 59 V N 4.287 124.221 119.914 0.034 0.000 2.334 59 V HA 0.425 4.547 4.120 0.003 0.000 0.281 59 V C 0.194 176.321 176.094 0.054 0.000 1.016 59 V CA -0.147 62.159 62.300 0.010 0.000 0.832 59 V CB 1.654 33.444 31.823 -0.056 0.000 0.999 59 V HN 0.987 nan 8.190 nan 0.000 0.439 60 T N 4.872 119.457 114.554 0.051 0.000 2.792 60 T HA 0.441 4.793 4.350 0.003 0.000 0.280 60 T C -0.308 174.458 174.700 0.109 0.000 0.990 60 T CA -0.598 61.554 62.100 0.086 0.000 0.960 60 T CB 0.772 69.673 68.868 0.055 0.000 0.939 60 T HN 0.533 nan 8.240 nan 0.000 0.439 61 N N 3.101 121.917 118.700 0.194 0.000 2.442 61 N HA 0.289 5.031 4.740 0.003 0.000 0.274 61 N C -0.859 174.821 175.510 0.283 0.000 1.002 61 N CA -0.576 52.590 53.050 0.194 0.000 0.910 61 N CB 2.065 40.652 38.487 0.168 0.000 1.244 61 N HN 0.469 nan 8.380 nan 0.000 0.492 62 K N 2.576 123.092 120.400 0.194 0.000 2.235 62 K HA 0.479 4.801 4.320 0.003 0.000 0.266 62 K C -0.739 175.994 176.600 0.221 0.000 0.980 62 K CA -0.547 55.829 56.287 0.149 0.000 0.849 62 K CB 1.185 33.730 32.500 0.074 0.000 1.098 62 K HN 0.447 nan 8.250 nan 0.000 0.445 63 F N -0.154 119.854 119.950 0.096 0.000 2.662 63 F HA 0.642 5.171 4.527 0.003 0.000 0.312 63 F C -1.178 174.694 175.800 0.120 0.000 1.113 63 F CA -1.435 56.600 58.000 0.059 0.000 0.951 63 F CB 1.025 40.015 39.000 -0.016 0.000 1.344 63 F HN 0.212 nan 8.300 nan 0.000 0.462 64 I N 2.847 123.588 120.570 0.284 0.000 2.411 64 I HA 0.311 4.483 4.170 0.003 0.000 0.284 64 I C -0.639 175.643 176.117 0.275 0.000 1.012 64 I CA -1.284 60.142 61.300 0.210 0.000 1.119 64 I CB 1.780 39.851 38.000 0.117 0.000 1.261 64 I HN 0.495 nan 8.210 nan 0.000 0.448 65 V N 6.551 126.660 119.914 0.324 0.000 2.644 65 V HA -0.018 4.104 4.120 0.003 0.000 0.303 65 V C 1.453 177.624 176.094 0.129 0.000 1.058 65 V CA 1.803 64.240 62.300 0.229 0.000 1.228 65 V CB -0.234 31.728 31.823 0.232 0.000 0.861 65 V HN 1.198 nan 8.190 nan 0.000 0.484 66 G N 4.038 112.883 108.800 0.075 0.000 2.199 66 G HA2 -0.238 3.723 3.960 0.003 0.000 0.254 66 G HA3 -0.238 3.723 3.960 0.003 0.000 0.254 66 G C 0.097 175.019 174.900 0.037 0.000 0.982 66 G CA 0.354 45.479 45.100 0.042 0.000 0.632 66 G HN 0.640 nan 8.290 nan 0.000 0.529 67 K N 0.416 120.850 120.400 0.056 0.000 2.316 67 K HA 0.471 4.793 4.320 0.003 0.000 0.251 67 K C -0.259 176.367 176.600 0.043 0.000 0.934 67 K CA -0.724 55.592 56.287 0.047 0.000 0.802 67 K CB 1.885 34.419 32.500 0.058 0.000 1.171 67 K HN 0.203 nan 8.250 nan 0.000 0.426 68 E N 1.388 121.604 120.200 0.026 0.000 2.415 68 E HA 0.040 4.392 4.350 0.003 0.000 0.260 68 E C -1.017 175.600 176.600 0.027 0.000 1.016 68 E CA 0.305 56.717 56.400 0.020 0.000 0.924 68 E CB 0.523 30.233 29.700 0.017 0.000 0.961 68 E HN 0.359 nan 8.360 nan 0.000 0.459 69 S N 3.722 119.433 115.700 0.019 0.000 2.536 69 S HA 0.245 4.717 4.470 0.003 0.000 0.298 69 S C -1.014 173.554 174.600 -0.052 0.000 1.083 69 S CA -1.078 57.133 58.200 0.019 0.000 0.995 69 S CB 1.364 64.619 63.200 0.090 0.000 1.058 69 S HN 0.466 nan 8.310 nan 0.000 0.488 70 D N 2.071 122.436 120.400 -0.057 0.000 2.389 70 D HA 0.379 5.020 4.640 0.003 0.000 0.247 70 D C -0.248 175.921 176.300 -0.219 0.000 1.128 70 D CA 0.542 54.464 54.000 -0.129 0.000 0.884 70 D CB 0.548 41.304 40.800 -0.072 0.000 1.194 70 D HN 0.357 nan 8.370 nan 0.000 0.441 71 M N 1.022 120.342 119.600 -0.467 0.000 2.593 71 M HA 0.360 4.842 4.480 0.003 0.000 0.290 71 M C -0.432 175.544 176.300 -0.540 0.000 1.244 71 M CA -0.682 54.257 55.300 -0.603 0.000 0.857 71 M CB 3.294 35.248 32.600 -1.077 0.000 1.738 71 M HN 0.161 nan 8.290 nan 0.000 0.461 72 E N 0.292 120.337 120.200 -0.258 0.000 2.366 72 E HA 0.478 4.830 4.350 0.003 0.000 0.278 72 E C -1.294 175.325 176.600 0.031 0.000 0.923 72 E CA -0.547 55.816 56.400 -0.063 0.000 0.761 72 E CB 2.236 31.906 29.700 -0.049 0.000 1.231 72 E HN 0.742 nan 8.360 nan 0.000 0.443 73 T N -0.845 113.747 114.554 0.064 0.000 2.881 73 T HA 0.145 4.497 4.350 0.003 0.000 0.278 73 T C 1.153 175.803 174.700 -0.083 0.000 0.982 73 T CA -0.478 61.624 62.100 0.005 0.000 0.989 73 T CB 1.408 70.264 68.868 -0.020 0.000 1.058 73 T HN 0.266 nan 8.240 nan 0.000 0.529 74 V N 1.373 121.184 119.914 -0.171 0.000 2.594 74 V HA 0.075 4.197 4.120 0.003 0.000 0.253 74 V C 2.265 178.235 176.094 -0.206 0.000 1.069 74 V CA 2.456 64.566 62.300 -0.318 0.000 1.082 74 V CB -1.217 30.195 31.823 -0.686 0.000 0.680 74 V HN 1.110 nan 8.190 nan 0.000 0.469 75 G N -1.408 107.311 108.800 -0.135 0.000 2.920 75 G HA2 0.323 4.285 3.960 0.003 0.000 0.208 75 G HA3 0.323 4.285 3.960 0.003 0.000 0.208 75 G C 1.219 176.072 174.900 -0.079 0.000 1.159 75 G CA 0.465 45.502 45.100 -0.104 0.000 0.784 75 G HN 1.361 nan 8.290 nan 0.000 0.535 76 G N -0.291 108.468 108.800 -0.067 0.000 2.175 76 G HA2 -0.272 3.690 3.960 0.003 0.000 0.244 76 G HA3 -0.272 3.690 3.960 0.003 0.000 0.244 76 G C 0.408 175.297 174.900 -0.019 0.000 0.982 76 G CA 0.335 45.410 45.100 -0.041 0.000 0.641 76 G HN 0.671 nan 8.290 nan 0.000 0.527 77 K N 1.395 121.787 120.400 -0.014 0.000 2.363 77 K HA 0.363 4.684 4.320 0.003 0.000 0.289 77 K C 0.385 177.049 176.600 0.107 0.000 1.063 77 K CA 0.054 56.352 56.287 0.017 0.000 0.967 77 K CB 0.088 32.570 32.500 -0.030 0.000 0.987 77 K HN 0.287 nan 8.250 nan 0.000 0.473 78 K N 4.263 124.718 120.400 0.092 0.000 2.130 78 K HA 0.376 4.697 4.320 0.003 0.000 0.268 78 K C -0.601 176.122 176.600 0.206 0.000 0.983 78 K CA -0.637 55.701 56.287 0.086 0.000 0.893 78 K CB 0.746 33.257 32.500 0.019 0.000 1.066 78 K HN 0.461 nan 8.250 nan 0.000 0.450 79 F N -1.369 118.560 119.950 -0.035 0.000 2.817 79 F HA 0.532 5.061 4.527 0.003 0.000 0.317 79 F C -1.693 174.121 175.800 0.022 0.000 1.168 79 F CA -1.404 56.587 58.000 -0.016 0.000 0.911 79 F CB 1.078 40.045 39.000 -0.055 0.000 1.337 79 F HN 0.153 nan 8.300 nan 0.000 0.464 80 K N 0.423 120.926 120.400 0.173 0.000 2.316 80 K HA 0.806 5.128 4.320 0.003 0.000 0.251 80 K C -0.709 176.025 176.600 0.222 0.000 0.934 80 K CA -0.887 55.437 56.287 0.060 0.000 0.802 80 K CB 2.227 34.771 32.500 0.074 0.000 1.171 80 K HN 1.098 nan 8.250 nan 0.000 0.426 81 G N 1.601 110.453 108.800 0.086 0.000 2.704 81 G HA2 0.570 4.532 3.960 0.003 0.000 0.293 81 G HA3 0.570 4.532 3.960 0.003 0.000 0.293 81 G C -1.379 173.512 174.900 -0.016 0.000 1.421 81 G CA -0.699 44.471 45.100 0.117 0.000 0.870 81 G HN 0.458 nan 8.290 nan 0.000 0.492 82 I N 1.424 121.947 120.570 -0.078 0.000 2.355 82 I HA 0.300 4.472 4.170 0.003 0.000 0.288 82 I C -0.260 175.769 176.117 -0.147 0.000 0.999 82 I CA -0.934 60.313 61.300 -0.088 0.000 1.163 82 I CB 1.869 39.825 38.000 -0.073 0.000 1.316 82 I HN 0.057 nan 8.210 nan 0.000 0.454 83 V N 5.329 125.140 119.914 -0.171 0.000 2.465 83 V HA 0.297 4.418 4.120 0.003 0.000 0.279 83 V C 0.521 176.538 176.094 -0.129 0.000 1.045 83 V CA -0.403 61.746 62.300 -0.253 0.000 0.938 83 V CB 1.395 32.902 31.823 -0.527 0.000 0.986 83 V HN 0.873 nan 8.190 nan 0.000 0.467 84 S N 4.859 120.483 115.700 -0.126 0.000 2.608 84 S HA 0.813 5.285 4.470 0.003 0.000 0.291 84 S C -0.612 173.956 174.600 -0.053 0.000 1.146 84 S CA -0.800 57.362 58.200 -0.063 0.000 1.043 84 S CB 1.641 64.807 63.200 -0.056 0.000 1.037 84 S HN 0.701 nan 8.310 nan 0.000 0.520 85 M N 2.183 121.789 119.600 0.009 0.000 2.078 85 M HA 0.497 4.979 4.480 0.003 0.000 0.320 85 M C -1.360 174.975 176.300 0.057 0.000 0.969 85 M CA 0.119 55.448 55.300 0.048 0.000 0.929 85 M CB 0.970 33.644 32.600 0.122 0.000 1.504 85 M HN 0.832 nan 8.290 nan 0.000 0.419 86 E N 3.378 123.609 120.200 0.051 0.000 2.265 86 E HA 0.508 4.859 4.350 0.003 0.000 0.262 86 E C 0.002 176.636 176.600 0.057 0.000 0.889 86 E CA -0.396 56.031 56.400 0.045 0.000 0.789 86 E CB 1.767 31.477 29.700 0.018 0.000 1.221 86 E HN 1.039 nan 8.360 nan 0.000 0.414 87 G N 2.271 111.108 108.800 0.061 0.000 2.323 87 G HA2 -0.244 3.718 3.960 0.003 0.000 0.292 87 G HA3 -0.244 3.718 3.960 0.003 0.000 0.292 87 G C 0.911 175.860 174.900 0.081 0.000 1.040 87 G CA 0.700 45.835 45.100 0.059 0.000 0.942 87 G HN 1.198 nan 8.290 nan 0.000 0.506 88 G N -1.515 107.358 108.800 0.122 0.000 2.189 88 G HA2 -0.306 3.656 3.960 0.003 0.000 0.267 88 G HA3 -0.306 3.656 3.960 0.003 0.000 0.267 88 G C 0.400 175.467 174.900 0.278 0.000 0.975 88 G CA 1.246 46.453 45.100 0.177 0.000 0.644 88 G HN 1.052 nan 8.290 nan 0.000 0.537 89 K N -0.363 120.154 120.400 0.195 0.000 2.159 89 K HA 0.635 4.957 4.320 0.003 0.000 0.266 89 K C -0.833 175.814 176.600 0.079 0.000 0.975 89 K CA -1.026 55.365 56.287 0.174 0.000 0.865 89 K CB 2.011 34.558 32.500 0.079 0.000 1.087 89 K HN 0.015 nan 8.250 nan 0.000 0.446 90 L N 2.298 123.510 121.223 -0.018 0.000 2.265 90 L HA 0.306 4.648 4.340 0.003 0.000 0.289 90 L C -0.263 176.471 176.870 -0.226 0.000 1.033 90 L CA 0.254 54.963 54.840 -0.218 0.000 0.814 90 L CB 1.309 43.064 42.059 -0.506 0.000 1.203 90 L HN 0.663 nan 8.230 nan 0.000 0.423 91 T N 5.443 119.876 114.554 -0.201 0.000 2.893 91 T HA 0.679 5.031 4.350 0.003 0.000 0.293 91 T C -1.123 173.457 174.700 -0.200 0.000 1.027 91 T CA -0.469 61.521 62.100 -0.183 0.000 0.988 91 T CB 0.932 69.729 68.868 -0.119 0.000 1.043 91 T HN 0.472 nan 8.240 nan 0.000 0.461 92 I N 3.101 123.565 120.570 -0.177 0.000 2.569 92 I HA 0.608 4.780 4.170 0.003 0.000 0.290 92 I C -1.034 175.030 176.117 -0.087 0.000 1.088 92 I CA -0.432 60.785 61.300 -0.139 0.000 1.047 92 I CB 2.060 40.023 38.000 -0.062 0.000 1.237 92 I HN 0.698 nan 8.210 nan 0.000 0.421 93 S N 6.783 122.384 115.700 -0.165 0.000 2.605 93 S HA 0.634 5.106 4.470 0.003 0.000 0.308 93 S C -0.866 173.606 174.600 -0.213 0.000 1.113 93 S CA -0.472 57.665 58.200 -0.105 0.000 1.049 93 S CB 1.121 64.258 63.200 -0.106 0.000 1.001 93 S HN 0.393 nan 8.310 nan 0.000 0.480 94 F N 1.692 121.647 119.950 0.008 0.000 2.557 94 F HA 0.469 4.998 4.527 0.003 0.000 0.336 94 F C -1.508 174.295 175.800 0.005 0.000 1.058 94 F CA -2.266 55.744 58.000 0.017 0.000 0.988 94 F CB 0.779 39.803 39.000 0.041 0.000 1.275 94 F HN 0.336 nan 8.300 nan 0.000 0.488 95 P HA -0.142 nan 4.420 nan 0.000 0.216 95 P C 0.275 177.627 177.300 0.087 0.000 1.150 95 P CA 1.774 64.931 63.100 0.096 0.000 0.843 95 P CB 0.160 31.902 31.700 0.070 0.000 0.787 96 K N -3.154 117.313 120.400 0.112 0.000 2.438 96 K HA 0.209 4.531 4.320 0.003 0.000 0.205 96 K C -0.502 176.188 176.600 0.151 0.000 1.033 96 K CA -0.241 56.093 56.287 0.079 0.000 1.089 96 K CB 0.598 33.111 32.500 0.022 0.000 0.857 96 K HN 0.153 nan 8.250 nan 0.000 0.522 97 Y N 1.416 121.739 120.300 0.038 0.000 2.474 97 Y HA 0.139 4.691 4.550 0.003 0.000 0.326 97 Y C -2.090 173.882 175.900 0.119 0.000 1.160 97 Y CA -1.019 57.103 58.100 0.037 0.000 1.056 97 Y CB 1.595 40.005 38.460 -0.085 0.000 1.330 97 Y HN 0.029 nan 8.280 nan 0.000 0.447 98 Q N 4.103 123.530 119.800 -0.621 0.000 2.389 98 Q HA 0.530 4.872 4.340 0.003 0.000 0.277 98 Q C -2.000 173.540 176.000 -0.767 0.000 1.082 98 Q CA -0.901 54.593 55.803 -0.515 0.000 0.810 98 Q CB 2.534 31.139 28.738 -0.221 0.000 1.374 98 Q HN 0.687 nan 8.270 nan 0.000 0.422 99 Q N 0.884 120.405 119.800 -0.464 0.000 2.353 99 Q HA 0.666 5.008 4.340 0.003 0.000 0.268 99 Q C -1.215 174.656 176.000 -0.214 0.000 1.045 99 Q CA -0.659 54.960 55.803 -0.306 0.000 0.811 99 Q CB 2.234 30.856 28.738 -0.194 0.000 1.305 99 Q HN 0.844 nan 8.270 nan 0.000 0.447 100 T N 2.436 116.887 114.554 -0.171 0.000 2.848 100 T HA 0.499 4.851 4.350 0.003 0.000 0.285 100 T C -1.099 173.544 174.700 -0.095 0.000 0.995 100 T CA -0.469 61.554 62.100 -0.128 0.000 0.970 100 T CB 1.602 70.417 68.868 -0.087 0.000 0.976 100 T HN 0.511 nan 8.240 nan 0.000 0.441 101 T N 3.628 118.131 114.554 -0.086 0.000 2.848 101 T HA 0.622 4.974 4.350 0.003 0.000 0.285 101 T C -0.521 174.292 174.700 0.188 0.000 0.995 101 T CA -0.991 61.117 62.100 0.013 0.000 0.970 101 T CB 1.445 70.278 68.868 -0.058 0.000 0.976 101 T HN 0.782 nan 8.240 nan 0.000 0.441 102 E N 2.094 122.448 120.200 0.255 0.000 2.456 102 E HA 0.573 4.925 4.350 0.003 0.000 0.276 102 E C -1.339 175.330 176.600 0.115 0.000 0.981 102 E CA -1.132 55.440 56.400 0.286 0.000 0.814 102 E CB 1.261 31.035 29.700 0.124 0.000 1.382 102 E HN 0.226 nan 8.360 nan 0.000 0.459 103 I N 1.608 122.122 120.570 -0.093 0.000 2.315 103 I HA 0.299 4.470 4.170 0.003 0.000 0.291 103 I C -0.295 175.791 176.117 -0.052 0.000 1.006 103 I CA -0.436 60.774 61.300 -0.150 0.000 1.265 103 I CB 0.744 38.592 38.000 -0.253 0.000 1.387 103 I HN 0.507 nan 8.210 nan 0.000 0.475 104 S N 4.212 119.902 115.700 -0.017 0.000 2.647 104 S HA 0.596 5.068 4.470 0.003 0.000 0.300 104 S C 0.592 175.204 174.600 0.019 0.000 1.129 104 S CA 0.065 58.267 58.200 0.003 0.000 1.029 104 S CB 1.069 64.274 63.200 0.008 0.000 1.007 104 S HN 1.108 nan 8.310 nan 0.000 0.484 105 G N 3.005 111.817 108.800 0.019 0.000 2.341 105 G HA2 -0.034 3.928 3.960 0.003 0.000 0.292 105 G HA3 -0.034 3.928 3.960 0.003 0.000 0.292 105 G C 1.234 176.162 174.900 0.046 0.000 1.021 105 G CA 0.775 45.891 45.100 0.027 0.000 0.905 105 G HN 2.221 nan 8.290 nan 0.000 0.508 106 G N -1.875 106.959 108.800 0.056 0.000 2.176 106 G HA2 -0.248 3.714 3.960 0.003 0.000 0.253 106 G HA3 -0.248 3.714 3.960 0.003 0.000 0.253 106 G C 0.290 175.313 174.900 0.205 0.000 0.979 106 G CA 1.131 46.294 45.100 0.104 0.000 0.641 106 G HN 1.028 nan 8.290 nan 0.000 0.530 107 K N -0.602 119.888 120.400 0.150 0.000 2.267 107 K HA 0.674 4.996 4.320 0.003 0.000 0.246 107 K C -0.576 176.017 176.600 -0.012 0.000 0.954 107 K CA -1.159 55.237 56.287 0.182 0.000 0.824 107 K CB 2.274 34.845 32.500 0.118 0.000 1.167 107 K HN 0.079 nan 8.250 nan 0.000 0.431 108 L N 2.996 124.114 121.223 -0.175 0.000 2.325 108 L HA 0.164 4.506 4.340 0.003 0.000 0.284 108 L C -1.158 175.653 176.870 -0.098 0.000 1.089 108 L CA -0.095 54.513 54.840 -0.387 0.000 0.836 108 L CB 0.642 42.191 42.059 -0.851 0.000 1.184 108 L HN 0.265 nan 8.230 nan 0.000 0.444 109 V N 5.191 125.084 119.914 -0.034 0.000 2.370 109 V HA 0.412 4.533 4.120 0.003 0.000 0.283 109 V C -0.235 175.871 176.094 0.020 0.000 1.023 109 V CA -0.666 61.636 62.300 0.003 0.000 0.857 109 V CB 1.354 33.181 31.823 0.006 0.000 0.985 109 V HN 0.692 nan 8.190 nan 0.000 0.443 110 E N 2.794 122.999 120.200 0.009 0.000 2.145 110 E HA 0.456 4.808 4.350 0.003 0.000 0.262 110 E C -0.835 175.731 176.600 -0.057 0.000 0.883 110 E CA -0.467 55.929 56.400 -0.006 0.000 0.748 110 E CB 1.781 31.500 29.700 0.032 0.000 1.140 110 E HN 0.619 nan 8.360 nan 0.000 0.417 111 T N 2.046 116.553 114.554 -0.079 0.000 2.756 111 T HA 0.346 4.698 4.350 0.003 0.000 0.290 111 T C -0.267 174.339 174.700 -0.157 0.000 0.985 111 T CA -0.596 61.439 62.100 -0.109 0.000 0.955 111 T CB 1.043 69.865 68.868 -0.076 0.000 0.930 111 T HN 0.182 nan 8.240 nan 0.000 0.451 112 S N 2.480 118.053 115.700 -0.211 0.000 2.501 112 S HA 0.712 5.184 4.470 0.003 0.000 0.301 112 S C -0.113 174.437 174.600 -0.084 0.000 1.096 112 S CA -0.868 57.198 58.200 -0.224 0.000 1.063 112 S CB 1.502 64.557 63.200 -0.241 0.000 1.042 112 S HN 0.661 nan 8.310 nan 0.000 0.494 113 T N 2.125 116.629 114.554 -0.083 0.000 2.841 113 T HA 0.723 5.075 4.350 0.003 0.000 0.285 113 T C -0.567 174.200 174.700 0.110 0.000 0.991 113 T CA -0.513 61.618 62.100 0.053 0.000 0.966 113 T CB 1.488 70.336 68.868 -0.035 0.000 0.962 113 T HN 0.736 nan 8.240 nan 0.000 0.438 114 A N 2.068 125.019 122.820 0.219 0.000 2.365 114 A HA 0.861 5.183 4.320 0.003 0.000 0.318 114 A C -0.208 177.392 177.584 0.028 0.000 1.091 114 A CA -0.847 51.267 52.037 0.129 0.000 0.763 114 A CB 1.675 20.649 19.000 -0.043 0.000 1.248 114 A HN 0.655 nan 8.150 nan 0.000 0.442 115 S N 1.064 116.772 115.700 0.013 0.000 2.596 115 S HA 0.675 5.147 4.470 0.003 0.000 0.318 115 S C 0.177 174.754 174.600 -0.039 0.000 1.097 115 S CA 0.170 58.364 58.200 -0.010 0.000 1.080 115 S CB 0.501 63.705 63.200 0.007 0.000 0.991 115 S HN 1.489 nan 8.310 nan 0.000 0.471 116 G N 2.087 110.854 108.800 -0.054 0.000 2.820 116 G HA2 0.644 4.605 3.960 0.003 0.000 0.291 116 G HA3 0.644 4.605 3.960 0.003 0.000 0.291 116 G C 0.963 175.833 174.900 -0.050 0.000 1.323 116 G CA -0.205 44.855 45.100 -0.068 0.000 1.055 116 G HN 0.922 nan 8.290 nan 0.000 0.520 117 A N -1.055 121.734 122.820 -0.053 0.000 1.940 117 A HA -0.037 4.284 4.320 0.003 0.000 0.219 117 A C 1.936 179.499 177.584 -0.035 0.000 1.176 117 A CA 1.668 53.680 52.037 -0.041 0.000 0.631 117 A CB -0.190 18.784 19.000 -0.043 0.000 0.814 117 A HN 0.443 nan 8.150 nan 0.000 0.446 118 Q N -1.455 118.322 119.800 -0.038 0.000 2.217 118 Q HA 0.346 4.688 4.340 0.003 0.000 0.217 118 Q C 0.495 176.479 176.000 -0.027 0.000 0.844 118 Q CA 0.729 56.514 55.803 -0.030 0.000 0.957 118 Q CB 1.141 29.861 28.738 -0.030 0.000 1.127 118 Q HN 0.643 nan 8.270 nan 0.000 0.503 119 G N 0.518 109.300 108.800 -0.030 0.000 2.320 119 G HA2 0.277 4.239 3.960 0.003 0.000 0.296 119 G HA3 0.277 4.239 3.960 0.003 0.000 0.296 119 G C -1.152 173.734 174.900 -0.023 0.000 1.306 119 G CA -0.314 44.773 45.100 -0.023 0.000 0.836 119 G HN -0.002 nan 8.290 nan 0.000 0.517 120 T N -2.219 112.330 114.554 -0.009 0.000 2.918 120 T HA 0.927 5.279 4.350 0.003 0.000 0.286 120 T C -0.109 174.605 174.700 0.023 0.000 1.026 120 T CA 0.066 62.169 62.100 0.004 0.000 1.031 120 T CB 1.969 70.846 68.868 0.015 0.000 1.046 120 T HN 2.190 nan 8.240 nan 0.000 0.479 121 A N 1.327 124.183 122.820 0.059 0.000 2.486 121 A HA 0.739 5.061 4.320 0.003 0.000 0.300 121 A C -1.049 176.693 177.584 0.264 0.000 1.048 121 A CA -0.803 51.319 52.037 0.142 0.000 0.696 121 A CB 1.844 20.924 19.000 0.133 0.000 1.278 121 A HN 0.865 nan 8.150 nan 0.000 0.405 122 V N 2.025 122.063 119.914 0.207 0.000 2.555 122 V HA 0.614 4.736 4.120 0.003 0.000 0.302 122 V C -0.781 175.343 176.094 0.050 0.000 1.038 122 V CA -0.504 61.872 62.300 0.127 0.000 0.887 122 V CB 1.457 33.307 31.823 0.045 0.000 0.991 122 V HN 0.855 nan 8.190 nan 0.000 0.434 123 L N 5.954 127.060 121.223 -0.195 0.000 2.341 123 L HA 0.760 5.102 4.340 0.003 0.000 0.278 123 L C -0.795 175.947 176.870 -0.213 0.000 1.005 123 L CA -0.081 54.564 54.840 -0.325 0.000 0.818 123 L CB 1.998 43.526 42.059 -0.885 0.000 1.259 123 L HN 0.421 nan 8.230 nan 0.000 0.418 124 V N 5.766 125.616 119.914 -0.107 0.000 2.349 124 V HA 0.540 4.661 4.120 0.003 0.000 0.284 124 V C -0.023 176.047 176.094 -0.041 0.000 1.014 124 V CA -0.590 61.670 62.300 -0.067 0.000 0.826 124 V CB 1.163 32.966 31.823 -0.034 0.000 1.009 124 V HN 0.703 nan 8.190 nan 0.000 0.431 125 R N 2.586 123.063 120.500 -0.038 0.000 2.368 125 R HA 0.704 5.046 4.340 0.003 0.000 0.302 125 R C -0.482 175.824 176.300 0.010 0.000 1.002 125 R CA -0.395 55.702 56.100 -0.004 0.000 0.929 125 R CB 1.703 32.010 30.300 0.012 0.000 1.073 125 R HN 0.597 nan 8.270 nan 0.000 0.464 126 T N 1.192 115.758 114.554 0.020 0.000 2.848 126 T HA 0.376 4.728 4.350 0.003 0.000 0.285 126 T C -0.645 174.089 174.700 0.057 0.000 0.995 126 T CA -0.540 61.579 62.100 0.032 0.000 0.970 126 T CB 1.749 70.634 68.868 0.027 0.000 0.976 126 T HN 0.405 nan 8.240 nan 0.000 0.441 127 S N 2.241 117.996 115.700 0.091 0.000 2.542 127 S HA 0.572 5.044 4.470 0.003 0.000 0.293 127 S C -0.716 174.055 174.600 0.285 0.000 1.089 127 S CA -0.931 57.370 58.200 0.169 0.000 0.961 127 S CB 2.044 65.371 63.200 0.211 0.000 1.062 127 S HN 0.555 nan 8.310 nan 0.000 0.483 128 K N 1.522 122.077 120.400 0.257 0.000 2.182 128 K HA 0.324 4.646 4.320 0.003 0.000 0.262 128 K C -0.429 176.273 176.600 0.170 0.000 0.957 128 K CA -0.670 55.753 56.287 0.227 0.000 0.842 128 K CB 0.999 33.554 32.500 0.092 0.000 1.099 128 K HN 0.451 nan 8.250 nan 0.000 0.438 129 K N 2.212 122.604 120.400 -0.013 0.000 2.448 129 K HA 0.044 4.366 4.320 0.003 0.000 0.278 129 K C -0.784 175.621 176.600 -0.325 0.000 1.009 129 K CA -0.128 55.822 56.287 -0.562 0.000 0.995 129 K CB 0.635 32.676 32.500 -0.766 0.000 0.917 129 K HN 0.270 nan 8.250 nan 0.000 0.481 130 V N 6.929 126.625 119.914 -0.363 0.000 2.348 130 V HA 0.224 4.346 4.120 0.003 0.000 0.270 130 V C 0.034 175.997 176.094 -0.218 0.000 1.037 130 V CA -0.513 61.656 62.300 -0.219 0.000 0.872 130 V CB 0.523 32.247 31.823 -0.164 0.000 1.002 130 V HN 0.591 nan 8.190 nan 0.000 0.464 131 L N 5.506 126.632 121.223 -0.162 0.000 2.331 131 L HA 0.630 4.971 4.340 0.003 0.000 0.275 131 L C 0.166 176.976 176.870 -0.100 0.000 1.022 131 L CA -1.090 53.668 54.840 -0.137 0.000 0.812 131 L CB 2.001 43.987 42.059 -0.122 0.000 1.257 131 L HN 0.558 nan 8.230 nan 0.000 0.435 132 V N -0.056 119.806 119.914 -0.088 0.000 2.999 132 V HA 0.212 4.334 4.120 0.003 0.000 0.307 132 V C -2.045 174.014 176.094 -0.058 0.000 1.084 132 V CA -1.393 60.867 62.300 -0.068 0.000 1.155 132 V CB -0.799 30.988 31.823 -0.059 0.000 0.975 132 V HN 0.620 nan 8.190 nan 0.000 0.490 133 P HA 0.279 nan 4.420 nan 0.000 0.264 133 P C 0.138 177.416 177.300 -0.038 0.000 1.183 133 P CA 0.281 63.356 63.100 -0.041 0.000 0.763 133 P CB 0.247 31.926 31.700 -0.036 0.000 0.807 134 R N 0.000 120.479 120.500 -0.035 0.000 2.786 134 R HA 0.000 4.342 4.340 0.003 0.000 0.208 134 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 134 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535