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 1jvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 2 E N -0.174 120.003 120.200 -0.038 0.000 2.151 2 E HA 0.496 4.846 4.350 0.001 0.000 0.275 2 E C -0.631 175.946 176.600 -0.039 0.000 0.936 2 E CA 0.089 56.482 56.400 -0.012 0.000 0.777 2 E CB 0.973 30.664 29.700 -0.015 0.000 1.108 2 E HN 1.220 nan 8.360 nan 0.000 0.401 3 c N 3.035 121.663 118.600 0.048 0.000 4.432 3 c HA -0.154 4.416 4.570 0.001 0.000 0.294 3 c C 0.051 173.841 174.090 -0.500 0.000 1.398 3 c CA 0.891 57.240 56.329 0.035 0.000 1.988 3 c CB -3.352 39.146 42.510 -0.019 0.000 1.251 3 c HN 0.727 nan 8.230 nan 0.000 0.791 4 S N -2.396 112.937 115.700 -0.613 0.000 2.558 4 S HA 0.746 5.217 4.470 0.001 0.000 0.277 4 S C -1.261 173.033 174.600 -0.509 0.000 1.143 4 S CA -0.092 57.587 58.200 -0.869 0.000 0.865 4 S CB 1.789 64.699 63.200 -0.483 0.000 1.102 4 S HN 1.586 nan 8.310 nan 0.000 0.454 5 V N 1.067 120.683 119.914 -0.498 0.000 2.971 5 V HA 0.691 4.812 4.120 0.001 0.000 0.309 5 V C -1.968 173.979 176.094 -0.245 0.000 1.130 5 V CA -0.570 61.595 62.300 -0.226 0.000 0.964 5 V CB 2.290 34.081 31.823 -0.052 0.000 1.029 5 V HN 1.063 nan 8.190 nan 0.000 0.427 6 D N 4.846 125.151 120.400 -0.159 0.000 2.349 6 D HA 0.551 5.191 4.640 0.001 0.000 0.232 6 D C -0.536 175.699 176.300 -0.108 0.000 1.071 6 D CA 0.306 54.225 54.000 -0.135 0.000 0.832 6 D CB 1.750 42.498 40.800 -0.087 0.000 1.086 6 D HN 0.614 nan 8.370 nan 0.000 0.504 7 I N 1.386 121.879 120.570 -0.128 0.000 2.646 7 I HA 0.379 4.550 4.170 0.001 0.000 0.299 7 I C -1.206 174.932 176.117 0.035 0.000 1.036 7 I CA -0.550 60.706 61.300 -0.074 0.000 1.074 7 I CB 1.420 39.292 38.000 -0.214 0.000 1.258 7 I HN 0.172 nan 8.210 nan 0.000 0.430 8 Q N 4.208 124.082 119.800 0.124 0.000 2.394 8 Q HA 0.624 4.965 4.340 0.001 0.000 0.273 8 Q C -0.872 175.229 176.000 0.168 0.000 1.089 8 Q CA -0.968 54.913 55.803 0.131 0.000 0.812 8 Q CB 2.423 31.203 28.738 0.069 0.000 1.353 8 Q HN 0.814 nan 8.270 nan 0.000 0.438 9 G N 1.652 110.460 108.800 0.014 0.000 2.644 9 G HA2 0.451 4.412 3.960 0.001 0.000 0.300 9 G HA3 0.451 4.412 3.960 0.001 0.000 0.300 9 G C -0.849 173.839 174.900 -0.352 0.000 1.395 9 G CA -0.481 44.436 45.100 -0.305 0.000 0.964 9 G HN 0.615 nan 8.290 nan 0.000 0.511 10 N N 0.570 119.112 118.700 -0.264 0.000 2.530 10 N HA 0.299 5.039 4.740 0.001 0.000 0.283 10 N C 0.270 175.772 175.510 -0.014 0.000 1.238 10 N CA -1.000 51.971 53.050 -0.132 0.000 0.971 10 N CB 1.124 39.577 38.487 -0.056 0.000 1.195 10 N HN 0.166 nan 8.380 nan 0.000 0.583 11 D N -1.013 119.418 120.400 0.051 0.000 2.348 11 D HA -0.081 4.560 4.640 0.001 0.000 0.216 11 D C 0.380 176.673 176.300 -0.011 0.000 0.970 11 D CA 0.955 54.989 54.000 0.057 0.000 0.889 11 D CB 0.014 40.853 40.800 0.065 0.000 0.912 11 D HN 0.505 nan 8.370 nan 0.000 0.524 12 Q N -0.204 119.573 119.800 -0.039 0.000 2.322 12 Q HA 0.209 4.550 4.340 0.001 0.000 0.203 12 Q C 0.687 176.615 176.000 -0.120 0.000 0.923 12 Q CA -0.209 55.557 55.803 -0.061 0.000 0.949 12 Q CB -0.128 28.582 28.738 -0.047 0.000 1.039 12 Q HN 0.145 nan 8.270 nan 0.000 0.496 13 M N 0.204 119.700 119.600 -0.174 0.000 2.360 13 M HA -0.339 4.141 4.480 0.001 0.000 0.202 13 M C -1.416 174.656 176.300 -0.381 0.000 0.390 13 M CA 0.732 55.830 55.300 -0.337 0.000 0.470 13 M CB -0.682 31.722 32.600 -0.326 0.000 1.637 13 M HN 0.231 nan 8.290 nan 0.000 0.885 14 Q N -0.376 119.202 119.800 -0.369 0.000 2.421 14 Q HA 0.627 4.967 4.340 0.001 0.000 0.280 14 Q C -1.165 174.656 176.000 -0.299 0.000 1.085 14 Q CA -0.861 54.767 55.803 -0.292 0.000 0.807 14 Q CB 1.769 30.437 28.738 -0.117 0.000 1.405 14 Q HN 0.245 nan 8.270 nan 0.000 0.419 15 F N 1.928 121.844 119.950 -0.057 0.000 2.379 15 F HA 0.171 4.699 4.527 0.002 0.000 0.332 15 F C 1.256 177.079 175.800 0.038 0.000 1.096 15 F CA -1.029 56.983 58.000 0.019 0.000 1.105 15 F CB 0.777 39.889 39.000 0.186 0.000 1.189 15 F HN 0.534 nan 8.300 nan 0.000 0.515 16 N N 0.715 119.578 118.700 0.271 0.000 2.410 16 N HA 0.047 4.788 4.740 0.001 0.000 0.231 16 N C -0.345 175.256 175.510 0.152 0.000 1.172 16 N CA 0.271 53.412 53.050 0.152 0.000 0.849 16 N CB 0.302 38.847 38.487 0.098 0.000 1.116 16 N HN 0.627 nan 8.380 nan 0.000 0.485 17 T N -0.235 114.450 114.554 0.220 0.000 3.041 17 T HA 0.142 4.492 4.350 0.001 0.000 0.359 17 T C -1.495 173.405 174.700 0.332 0.000 1.846 17 T CA -0.597 61.628 62.100 0.208 0.000 1.066 17 T CB -0.188 68.769 68.868 0.149 0.000 1.774 17 T HN 0.347 nan 8.240 nan 0.000 0.509 18 N N 1.302 120.176 118.700 0.290 0.000 2.194 18 N HA 0.569 5.310 4.740 0.001 0.000 0.231 18 N C -0.408 175.268 175.510 0.277 0.000 1.247 18 N CA 0.089 53.309 53.050 0.284 0.000 0.884 18 N CB 1.450 40.010 38.487 0.121 0.000 1.146 18 N HN 0.817 nan 8.380 nan 0.000 0.516 19 A N 0.646 123.668 122.820 0.337 0.000 2.442 19 A HA 0.670 4.990 4.320 0.001 0.000 0.284 19 A C -1.320 176.416 177.584 0.253 0.000 1.058 19 A CA -0.574 51.633 52.037 0.283 0.000 0.738 19 A CB 0.779 19.872 19.000 0.155 0.000 1.242 19 A HN 0.215 nan 8.150 nan 0.000 0.421 20 I N 1.799 122.537 120.570 0.280 0.000 2.433 20 I HA 0.450 4.620 4.170 0.001 0.000 0.292 20 I C -0.229 175.931 176.117 0.072 0.000 1.001 20 I CA -0.403 60.980 61.300 0.139 0.000 1.119 20 I CB 2.539 40.591 38.000 0.086 0.000 1.289 20 I HN 0.537 nan 8.210 nan 0.000 0.438 21 T N 5.410 119.971 114.554 0.011 0.000 2.770 21 T HA 0.402 4.753 4.350 0.001 0.000 0.283 21 T C -0.305 174.291 174.700 -0.173 0.000 0.988 21 T CA -0.417 61.660 62.100 -0.038 0.000 0.957 21 T CB 1.612 70.485 68.868 0.009 0.000 0.930 21 T HN 0.158 nan 8.240 nan 0.000 0.443 22 V N 4.066 123.821 119.914 -0.265 0.000 2.350 22 V HA 0.236 4.357 4.120 0.001 0.000 0.276 22 V C 0.358 176.353 176.094 -0.164 0.000 1.028 22 V CA -0.913 61.131 62.300 -0.427 0.000 0.860 22 V CB 1.333 32.832 31.823 -0.539 0.000 0.990 22 V HN 0.810 nan 8.190 nan 0.000 0.453 23 D N 4.320 124.671 120.400 -0.083 0.000 2.417 23 D HA 0.074 4.715 4.640 0.001 0.000 0.250 23 D C 1.159 177.445 176.300 -0.024 0.000 1.166 23 D CA 0.074 54.060 54.000 -0.022 0.000 0.881 23 D CB 1.157 41.966 40.800 0.015 0.000 1.164 23 D HN 0.492 nan 8.370 nan 0.000 0.467 24 K N 1.441 121.832 120.400 -0.015 0.000 2.152 24 K HA -0.162 4.158 4.320 0.001 0.000 0.206 24 K C 1.908 178.504 176.600 -0.006 0.000 1.048 24 K CA 1.385 57.666 56.287 -0.009 0.000 0.933 24 K CB -0.053 32.449 32.500 0.002 0.000 0.721 24 K HN 0.465 nan 8.250 nan 0.000 0.447 25 S N 0.345 116.044 115.700 -0.002 0.000 2.469 25 S HA -0.086 4.385 4.470 0.001 0.000 0.238 25 S C 0.980 175.577 174.600 -0.005 0.000 0.998 25 S CA 0.197 58.395 58.200 -0.002 0.000 0.957 25 S CB -0.628 62.572 63.200 0.000 0.000 0.764 25 S HN 0.187 nan 8.310 nan 0.000 0.514 26 c N 2.509 121.107 118.600 -0.003 0.000 2.593 26 c HA 0.444 5.015 4.570 0.001 0.000 0.409 26 c C 1.674 175.747 174.090 -0.027 0.000 1.304 26 c CA -0.617 55.709 56.329 -0.005 0.000 2.007 26 c CB 0.681 43.212 42.510 0.035 0.000 2.614 26 c HN 0.465 nan 8.230 nan 0.000 0.585 27 K N 0.800 121.177 120.400 -0.038 0.000 2.076 27 K HA -0.016 4.304 4.320 0.001 0.000 0.204 27 K C 0.840 177.395 176.600 -0.076 0.000 1.051 27 K CA 1.274 57.535 56.287 -0.044 0.000 0.949 27 K CB 0.046 32.522 32.500 -0.040 0.000 0.726 27 K HN 0.907 nan 8.250 nan 0.000 0.443 28 Q N -1.389 118.348 119.800 -0.106 0.000 2.416 28 Q HA 0.404 4.745 4.340 0.001 0.000 0.281 28 Q C -1.273 174.597 176.000 -0.217 0.000 1.067 28 Q CA -0.912 54.773 55.803 -0.197 0.000 0.809 28 Q CB 1.499 30.136 28.738 -0.169 0.000 1.418 28 Q HN -0.073 nan 8.270 nan 0.000 0.411 29 F N 0.649 120.185 119.950 -0.691 0.000 2.507 29 F HA 0.648 5.176 4.527 0.001 0.000 0.327 29 F C -0.874 174.611 175.800 -0.524 0.000 1.068 29 F CA -0.295 57.324 58.000 -0.636 0.000 0.965 29 F CB 2.531 41.060 39.000 -0.786 0.000 1.192 29 F HN 0.612 nan 8.300 nan 0.000 0.476 30 T N 4.043 118.024 114.554 -0.955 0.000 2.848 30 T HA 0.577 4.928 4.350 0.001 0.000 0.285 30 T C -1.294 172.966 174.700 -0.733 0.000 0.995 30 T CA -0.559 61.171 62.100 -0.618 0.000 0.970 30 T CB 1.605 70.204 68.868 -0.449 0.000 0.976 30 T HN 0.320 nan 8.240 nan 0.000 0.441 31 V N 4.509 124.128 119.914 -0.492 0.000 2.409 31 V HA 0.446 4.566 4.120 0.001 0.000 0.291 31 V C -0.479 175.352 176.094 -0.438 0.000 1.020 31 V CA -1.033 60.903 62.300 -0.607 0.000 0.848 31 V CB 1.582 32.752 31.823 -1.089 0.000 0.990 31 V HN 0.780 nan 8.190 nan 0.000 0.430 32 N N 4.591 123.074 118.700 -0.362 0.000 2.469 32 N HA 0.424 5.165 4.740 0.001 0.000 0.253 32 N C -0.883 174.523 175.510 -0.174 0.000 0.970 32 N CA -0.432 52.485 53.050 -0.222 0.000 0.940 32 N CB 2.299 40.683 38.487 -0.173 0.000 1.128 32 N HN 0.484 nan 8.380 nan 0.000 0.503 33 L N 2.246 123.409 121.223 -0.101 0.000 2.307 33 L HA 0.511 4.852 4.340 0.001 0.000 0.282 33 L C 0.022 176.930 176.870 0.064 0.000 1.051 33 L CA -0.156 54.688 54.840 0.007 0.000 0.804 33 L CB 1.045 43.166 42.059 0.104 0.000 1.197 33 L HN 0.579 nan 8.230 nan 0.000 0.431 34 S N 2.715 118.473 115.700 0.097 0.000 2.569 34 S HA 0.492 4.963 4.470 0.001 0.000 0.280 34 S C -1.013 173.692 174.600 0.175 0.000 1.111 34 S CA -0.742 57.529 58.200 0.117 0.000 0.887 34 S CB 1.458 64.700 63.200 0.069 0.000 1.095 34 S HN 0.722 nan 8.310 nan 0.000 0.476 35 H N 2.976 122.106 119.070 0.100 0.000 2.736 35 H HA 0.418 4.975 4.556 0.001 0.000 0.271 35 H C -2.322 173.046 175.328 0.068 0.000 1.184 35 H CA -2.122 53.993 56.048 0.113 0.000 1.378 35 H CB 1.612 31.434 29.762 0.101 0.000 1.428 35 H HN 0.502 nan 8.280 nan 0.000 0.500 36 P HA 0.069 nan 4.420 nan 0.000 0.249 36 P C 0.854 178.267 177.300 0.188 0.000 1.241 36 P CA 0.139 63.335 63.100 0.161 0.000 0.781 36 P CB 0.362 32.114 31.700 0.085 0.000 1.088 37 G N 0.833 109.863 108.800 0.382 0.000 2.494 37 G HA2 0.101 4.062 3.960 0.001 0.000 0.270 37 G HA3 0.101 4.062 3.960 0.001 0.000 0.270 37 G C 0.485 175.455 174.900 0.117 0.000 1.423 37 G CA -0.312 44.951 45.100 0.272 0.000 1.055 37 G HN 0.101 nan 8.290 nan 0.000 0.536 38 N N -2.023 116.709 118.700 0.055 0.000 2.266 38 N HA 0.191 4.932 4.740 0.001 0.000 0.217 38 N C 0.326 175.800 175.510 -0.061 0.000 1.211 38 N CA -0.319 52.724 53.050 -0.013 0.000 0.881 38 N CB 0.503 38.993 38.487 0.005 0.000 1.153 38 N HN 0.179 nan 8.380 nan 0.000 0.489 39 L N 3.278 124.467 121.223 -0.057 0.000 2.456 39 L HA 0.253 4.594 4.340 0.001 0.000 0.272 39 L C -1.939 174.826 176.870 -0.176 0.000 1.189 39 L CA -1.452 53.337 54.840 -0.085 0.000 0.846 39 L CB 0.153 42.183 42.059 -0.049 0.000 1.111 39 L HN -0.032 nan 8.230 nan 0.000 0.475 40 P HA 0.049 nan 4.420 nan 0.000 0.276 40 P C 0.056 177.290 177.300 -0.111 0.000 1.252 40 P CA -0.603 62.426 63.100 -0.118 0.000 0.802 40 P CB 0.925 32.592 31.700 -0.054 0.000 1.035 41 K N 0.467 120.822 120.400 -0.075 0.000 2.189 41 K HA -0.202 4.119 4.320 0.001 0.000 0.207 41 K C 1.639 178.310 176.600 0.118 0.000 1.046 41 K CA 1.919 58.206 56.287 0.001 0.000 0.928 41 K CB -0.496 32.033 32.500 0.048 0.000 0.720 41 K HN 0.437 nan 8.250 nan 0.000 0.458 42 C N -0.542 118.833 119.300 0.125 0.000 2.436 42 C HA -0.093 4.368 4.460 0.001 0.000 0.277 42 C C 2.617 177.782 174.990 0.292 0.000 1.241 42 C CA 0.608 59.772 59.018 0.243 0.000 1.721 42 C CB -0.714 27.117 27.740 0.151 0.000 2.043 42 C HN 0.291 nan 8.230 nan 0.000 0.472 43 V N -0.536 119.425 119.914 0.079 0.000 2.407 43 V HA -0.008 4.113 4.120 0.001 0.000 0.245 43 V C 1.395 177.337 176.094 -0.254 0.000 1.041 43 V CA 1.528 63.834 62.300 0.009 0.000 1.040 43 V CB -0.368 31.460 31.823 0.008 0.000 0.671 43 V HN 0.478 nan 8.190 nan 0.000 0.455 44 M N 0.952 120.358 119.600 -0.322 0.000 3.075 44 M HA 0.504 4.985 4.480 0.001 0.000 0.340 44 M C 0.325 176.262 176.300 -0.604 0.000 1.329 44 M CA -0.473 54.573 55.300 -0.422 0.000 0.778 44 M CB 0.226 32.730 32.600 -0.160 0.000 1.389 44 M HN 0.172 nan 8.290 nan 0.000 0.499 45 G N 0.571 108.942 108.800 -0.716 0.000 2.403 45 G HA2 0.446 4.407 3.960 0.001 0.000 0.259 45 G HA3 0.446 4.407 3.960 0.001 0.000 0.259 45 G C -0.758 174.036 174.900 -0.177 0.000 1.244 45 G CA -0.131 44.802 45.100 -0.278 0.000 0.849 45 G HN 0.570 nan 8.290 nan 0.000 0.532 46 H N 0.604 119.830 119.070 0.259 0.000 2.797 46 H HA 0.506 5.062 4.556 0.001 0.000 0.372 46 H C -0.088 175.428 175.328 0.314 0.000 1.168 46 H CA -0.841 55.364 56.048 0.262 0.000 1.163 46 H CB 2.493 32.330 29.762 0.124 0.000 1.778 46 H HN 0.713 nan 8.280 nan 0.000 0.551 47 N N -0.346 118.650 118.700 0.493 0.000 2.853 47 N HA 0.206 4.947 4.740 0.001 0.000 0.258 47 N C -1.859 173.958 175.510 0.511 0.000 1.444 47 N CA -0.965 52.341 53.050 0.428 0.000 0.837 47 N CB 1.708 40.391 38.487 0.326 0.000 1.489 47 N HN 0.654 nan 8.380 nan 0.000 0.529 48 W N 0.988 122.416 121.300 0.213 0.000 2.554 48 W HA 0.711 5.371 4.660 0.001 0.000 0.324 48 W C -1.883 174.638 176.519 0.004 0.000 1.018 48 W CA -0.490 56.928 57.345 0.122 0.000 1.243 48 W CB 1.185 30.653 29.460 0.014 0.000 1.345 48 W HN 0.392 nan 8.180 nan 0.000 0.441 49 V N 7.514 127.089 119.914 -0.564 0.000 2.540 49 V HA 0.506 4.627 4.120 0.001 0.000 0.302 49 V C -0.922 174.480 176.094 -1.154 0.000 1.035 49 V CA -1.011 60.878 62.300 -0.685 0.000 0.873 49 V CB 1.439 32.855 31.823 -0.678 0.000 0.992 49 V HN 0.421 nan 8.190 nan 0.000 0.428 50 L N 4.658 125.413 121.223 -0.781 0.000 2.346 50 L HA 0.987 5.328 4.340 0.001 0.000 0.274 50 L C -0.080 176.667 176.870 -0.205 0.000 1.007 50 L CA 0.547 55.033 54.840 -0.590 0.000 0.818 50 L CB 1.927 43.628 42.059 -0.597 0.000 1.284 50 L HN 1.003 nan 8.230 nan 0.000 0.424 51 S N 0.728 116.446 115.700 0.030 0.000 2.656 51 S HA 0.509 4.980 4.470 0.001 0.000 0.265 51 S C -0.665 174.109 174.600 0.290 0.000 1.132 51 S CA -0.286 58.019 58.200 0.175 0.000 0.819 51 S CB 0.440 63.755 63.200 0.193 0.000 1.119 51 S HN 0.986 nan 8.310 nan 0.000 0.476 52 T N -0.460 114.228 114.554 0.223 0.000 2.919 52 T HA 0.586 4.937 4.350 0.001 0.000 0.302 52 T C 1.720 176.437 174.700 0.027 0.000 1.031 52 T CA -0.144 62.000 62.100 0.074 0.000 1.127 52 T CB 0.695 69.560 68.868 -0.005 0.000 0.952 52 T HN 1.611 nan 8.240 nan 0.000 0.540 53 A N 2.607 125.402 122.820 -0.042 0.000 1.997 53 A HA 0.018 4.339 4.320 0.001 0.000 0.221 53 A C 2.590 180.131 177.584 -0.070 0.000 1.172 53 A CA 1.928 53.928 52.037 -0.061 0.000 0.645 53 A CB -1.399 17.551 19.000 -0.083 0.000 0.813 53 A HN 1.285 nan 8.150 nan 0.000 0.454 54 A N -0.861 121.923 122.820 -0.059 0.000 2.014 54 A HA -0.085 4.236 4.320 0.001 0.000 0.218 54 A C 1.608 179.169 177.584 -0.037 0.000 1.163 54 A CA 1.570 53.577 52.037 -0.051 0.000 0.652 54 A CB -0.234 18.739 19.000 -0.045 0.000 0.808 54 A HN 0.469 nan 8.150 nan 0.000 0.449 55 D N -1.310 119.083 120.400 -0.012 0.000 2.367 55 D HA 0.048 4.689 4.640 0.001 0.000 0.207 55 D C 1.691 177.986 176.300 -0.008 0.000 1.034 55 D CA 0.235 54.239 54.000 0.008 0.000 0.861 55 D CB -0.042 40.790 40.800 0.054 0.000 0.943 55 D HN 0.501 nan 8.370 nan 0.000 0.515 56 M N 0.721 120.274 119.600 -0.079 0.000 2.255 56 M HA -0.352 4.129 4.480 0.001 0.000 0.260 56 M C 2.220 178.352 176.300 -0.279 0.000 1.069 56 M CA 1.857 56.973 55.300 -0.306 0.000 1.089 56 M CB -0.001 32.259 32.600 -0.568 0.000 1.269 56 M HN -0.188 nan 8.290 nan 0.000 0.434 57 Q N 0.019 119.684 119.800 -0.225 0.000 2.118 57 Q HA -0.179 4.162 4.340 0.001 0.000 0.211 57 Q C 1.772 177.718 176.000 -0.090 0.000 0.998 57 Q CA 2.707 58.416 55.803 -0.157 0.000 0.872 57 Q CB -1.155 27.515 28.738 -0.114 0.000 0.925 57 Q HN 0.747 nan 8.270 nan 0.000 0.414 58 G N -0.940 107.827 108.800 -0.055 0.000 2.459 58 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 58 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 58 G C 1.481 176.387 174.900 0.010 0.000 1.183 58 G CA 1.191 46.281 45.100 -0.017 0.000 0.776 58 G HN 0.325 nan 8.290 nan 0.000 0.552 59 V N 0.586 120.527 119.914 0.045 0.000 2.287 59 V HA -0.202 3.918 4.120 0.001 0.000 0.248 59 V C 3.073 179.232 176.094 0.108 0.000 1.053 59 V CA 1.673 64.039 62.300 0.110 0.000 1.027 59 V CB -0.638 31.332 31.823 0.245 0.000 0.646 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.138 119.819 119.914 0.071 0.000 2.287 60 V HA -0.293 3.828 4.120 0.001 0.000 0.248 60 V C 2.556 178.652 176.094 0.004 0.000 1.053 60 V CA 2.694 65.020 62.300 0.043 0.000 1.027 60 V CB -1.093 30.685 31.823 -0.074 0.000 0.646 60 V HN 0.619 nan 8.190 nan 0.000 0.447 61 T N -0.612 113.933 114.554 -0.016 0.000 2.777 61 T HA -0.163 4.188 4.350 0.001 0.000 0.266 61 T C 1.647 176.347 174.700 -0.001 0.000 1.040 61 T CA 1.577 63.666 62.100 -0.019 0.000 1.141 61 T CB -0.311 68.542 68.868 -0.025 0.000 0.868 61 T HN 0.493 nan 8.240 nan 0.000 0.444 62 D N 0.703 121.111 120.400 0.013 0.000 2.194 62 D HA 0.032 4.672 4.640 0.001 0.000 0.204 62 D C 2.369 178.690 176.300 0.035 0.000 0.964 62 D CA 0.863 54.875 54.000 0.020 0.000 0.846 62 D CB -0.528 40.284 40.800 0.020 0.000 0.962 62 D HN 0.454 nan 8.370 nan 0.000 0.490 63 G N 1.386 110.219 108.800 0.054 0.000 2.421 63 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 63 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 63 G C 1.581 176.563 174.900 0.137 0.000 1.171 63 G CA 0.728 45.880 45.100 0.088 0.000 0.775 63 G HN 0.195 nan 8.290 nan 0.000 0.543 64 M N 0.903 120.543 119.600 0.067 0.000 2.106 64 M HA -0.088 4.393 4.480 0.001 0.000 0.259 64 M C 2.689 179.049 176.300 0.100 0.000 1.068 64 M CA 1.965 57.289 55.300 0.040 0.000 1.100 64 M CB -0.128 32.430 32.600 -0.070 0.000 1.351 64 M HN 0.289 nan 8.290 nan 0.000 0.404 65 A N -0.820 122.029 122.820 0.049 0.000 2.014 65 A HA -0.086 4.234 4.320 0.001 0.000 0.218 65 A C 2.056 179.652 177.584 0.021 0.000 1.163 65 A CA 1.778 53.832 52.037 0.028 0.000 0.652 65 A CB -0.695 18.311 19.000 0.010 0.000 0.808 65 A HN 0.614 nan 8.150 nan 0.000 0.449 66 S N -0.908 114.807 115.700 0.025 0.000 2.382 66 S HA 0.294 4.765 4.470 0.001 0.000 0.228 66 S C 1.215 175.759 174.600 -0.093 0.000 1.027 66 S CA 0.945 59.131 58.200 -0.024 0.000 0.991 66 S CB -0.630 62.556 63.200 -0.023 0.000 0.823 66 S HN 1.823 nan 8.310 nan 0.000 0.469 67 G N 0.444 109.167 108.800 -0.127 0.000 2.690 67 G HA2 -0.106 3.854 3.960 0.001 0.000 0.686 67 G HA3 -0.106 3.854 3.960 0.001 0.000 0.686 67 G C 0.047 174.410 174.900 -0.896 0.000 1.277 67 G CA -0.270 44.622 45.100 -0.347 0.000 0.799 67 G HN 0.363 nan 8.290 nan 0.000 0.613 68 L N 0.316 120.883 121.223 -1.093 0.000 2.089 68 L HA -0.055 4.286 4.340 0.001 0.000 0.213 68 L C 2.338 178.935 176.870 -0.455 0.000 1.079 68 L CA 3.245 57.507 54.840 -0.964 0.000 0.758 68 L CB -0.536 41.297 42.059 -0.376 0.000 0.891 68 L HN 0.659 nan 8.230 nan 0.000 0.433 69 D N -0.114 120.110 120.400 -0.294 0.000 2.149 69 D HA -0.156 4.484 4.640 0.001 0.000 0.198 69 D C 1.462 177.675 176.300 -0.145 0.000 0.990 69 D CA 1.200 55.102 54.000 -0.163 0.000 0.839 69 D CB -0.219 40.513 40.800 -0.113 0.000 0.948 69 D HN 0.361 nan 8.370 nan 0.000 0.460 70 K N 0.973 121.260 120.400 -0.189 0.000 2.520 70 K HA 0.032 4.353 4.320 0.001 0.000 0.205 70 K C -0.357 176.167 176.600 -0.127 0.000 1.035 70 K CA -0.161 56.050 56.287 -0.127 0.000 1.188 70 K CB 0.227 32.663 32.500 -0.107 0.000 0.894 70 K HN -0.064 nan 8.250 nan 0.000 0.497 71 D N 0.059 120.367 120.400 -0.155 0.000 2.911 71 D HA -0.223 4.418 4.640 0.001 0.000 0.227 71 D C -0.845 175.470 176.300 0.026 0.000 1.164 71 D CA 0.603 54.573 54.000 -0.050 0.000 0.782 71 D CB -1.699 39.110 40.800 0.016 0.000 1.094 71 D HN 0.306 nan 8.370 nan 0.000 0.425 72 Y N -2.499 117.774 120.300 -0.044 0.000 3.168 72 Y HA -0.259 4.292 4.550 0.001 0.000 0.207 72 Y C 0.270 176.138 175.900 -0.054 0.000 1.280 72 Y CA 0.608 58.665 58.100 -0.071 0.000 1.235 72 Y CB -1.386 37.011 38.460 -0.105 0.000 1.370 72 Y HN 0.338 nan 8.280 nan 0.000 0.537 73 L N 0.129 121.367 121.223 0.025 0.000 2.455 73 L HA 0.348 4.688 4.340 0.001 0.000 0.264 73 L C 0.063 176.917 176.870 -0.027 0.000 0.968 73 L CA -1.149 53.677 54.840 -0.024 0.000 0.827 73 L CB 2.201 44.172 42.059 -0.146 0.000 1.317 73 L HN 0.049 nan 8.230 nan 0.000 0.407 74 K N 4.027 124.423 120.400 -0.008 0.000 2.379 74 K HA 0.266 4.587 4.320 0.001 0.000 0.284 74 K C -2.329 174.267 176.600 -0.006 0.000 1.044 74 K CA -1.243 55.042 56.287 -0.002 0.000 0.974 74 K CB 0.893 33.400 32.500 0.011 0.000 0.962 74 K HN 0.167 nan 8.250 nan 0.000 0.474 75 P HA -0.079 nan 4.420 nan 0.000 0.262 75 P C -1.127 176.188 177.300 0.024 0.000 1.182 75 P CA 0.522 63.627 63.100 0.009 0.000 0.761 75 P CB 0.319 32.023 31.700 0.007 0.000 0.795 76 D N -0.046 120.380 120.400 0.043 0.000 2.701 76 D HA -0.196 4.445 4.640 0.001 0.000 0.235 76 D C -0.031 176.297 176.300 0.047 0.000 1.155 76 D CA 0.998 55.030 54.000 0.053 0.000 0.649 76 D CB -0.869 39.956 40.800 0.042 0.000 1.050 76 D HN 0.487 nan 8.370 nan 0.000 0.425 77 D N 0.434 120.861 120.400 0.045 0.000 2.401 77 D HA 0.039 4.680 4.640 0.001 0.000 0.254 77 D C 1.362 177.694 176.300 0.054 0.000 1.192 77 D CA 0.480 54.506 54.000 0.042 0.000 0.885 77 D CB 0.913 41.735 40.800 0.036 0.000 1.147 77 D HN 0.172 nan 8.370 nan 0.000 0.478 78 S N 4.169 119.898 115.700 0.048 0.000 2.447 78 S HA -0.127 4.343 4.470 0.001 0.000 0.233 78 S C 1.620 176.254 174.600 0.057 0.000 1.006 78 S CA 0.431 58.661 58.200 0.050 0.000 0.957 78 S CB 0.007 63.232 63.200 0.042 0.000 0.773 78 S HN 0.534 nan 8.310 nan 0.000 0.507 79 R N 0.823 121.358 120.500 0.058 0.000 2.235 79 R HA 0.145 4.486 4.340 0.001 0.000 0.213 79 R C -0.228 176.117 176.300 0.076 0.000 1.059 79 R CA 0.380 56.521 56.100 0.068 0.000 0.997 79 R CB -0.269 30.072 30.300 0.068 0.000 0.884 79 R HN 0.291 nan 8.270 nan 0.000 0.462 80 V N 2.174 122.130 119.914 0.070 0.000 2.372 80 V HA 0.057 4.178 4.120 0.001 0.000 0.261 80 V C 1.511 177.634 176.094 0.048 0.000 1.055 80 V CA -0.018 62.319 62.300 0.062 0.000 0.930 80 V CB 0.847 32.725 31.823 0.092 0.000 1.031 80 V HN 0.199 nan 8.190 nan 0.000 0.479 81 I N 3.252 123.819 120.570 -0.005 0.000 2.226 81 I HA 0.005 4.176 4.170 0.001 0.000 0.245 81 I C 1.178 177.248 176.117 -0.078 0.000 1.100 81 I CA 1.624 62.893 61.300 -0.052 0.000 1.374 81 I CB 0.018 37.929 38.000 -0.149 0.000 1.057 81 I HN 0.743 nan 8.210 nan 0.000 0.413 82 A N -0.412 122.349 122.820 -0.099 0.000 2.586 82 A HA 0.686 5.007 4.320 0.001 0.000 0.291 82 A C -1.402 176.238 177.584 0.093 0.000 1.062 82 A CA -0.466 51.535 52.037 -0.059 0.000 0.666 82 A CB 1.101 19.974 19.000 -0.211 0.000 1.281 82 A HN 0.483 nan 8.150 nan 0.000 0.421 83 H N -1.832 117.311 119.070 0.122 0.000 3.043 83 H HA 0.668 5.225 4.556 0.001 0.000 0.317 83 H C -0.408 175.032 175.328 0.186 0.000 1.321 83 H CA -0.065 56.088 56.048 0.174 0.000 1.243 83 H CB 0.331 30.130 29.762 0.063 0.000 1.924 83 H HN 1.154 nan 8.280 nan 0.000 0.527 84 T N -0.596 114.208 114.554 0.416 0.000 2.852 84 T HA 0.519 4.870 4.350 0.001 0.000 0.281 84 T C 0.005 174.947 174.700 0.403 0.000 0.993 84 T CA -1.043 61.236 62.100 0.298 0.000 0.933 84 T CB 0.989 70.011 68.868 0.256 0.000 1.187 84 T HN 0.777 nan 8.240 nan 0.000 0.559 85 K N -0.133 120.429 120.400 0.270 0.000 2.148 85 K HA 0.564 4.885 4.320 0.001 0.000 0.239 85 K C -0.624 176.112 176.600 0.227 0.000 1.018 85 K CA -1.062 55.367 56.287 0.237 0.000 0.923 85 K CB 0.505 33.105 32.500 0.166 0.000 1.117 85 K HN 0.403 nan 8.250 nan 0.000 0.477 86 L N 2.468 123.811 121.223 0.201 0.000 2.369 86 L HA 0.240 4.581 4.340 0.001 0.000 0.279 86 L C -0.311 176.676 176.870 0.195 0.000 1.108 86 L CA 0.065 55.047 54.840 0.237 0.000 0.852 86 L CB -0.105 42.104 42.059 0.251 0.000 1.169 86 L HN 0.596 nan 8.230 nan 0.000 0.452 87 I N 1.713 122.414 120.570 0.219 0.000 2.750 87 I HA 0.962 5.133 4.170 0.001 0.000 0.308 87 I C 0.271 176.466 176.117 0.129 0.000 1.016 87 I CA -0.663 60.736 61.300 0.165 0.000 1.098 87 I CB 1.886 39.997 38.000 0.185 0.000 1.279 87 I HN 0.586 nan 8.210 nan 0.000 0.454 88 G N 1.236 110.033 108.800 -0.004 0.000 2.932 88 G HA2 0.411 4.371 3.960 0.001 0.000 0.283 88 G HA3 0.411 4.371 3.960 0.001 0.000 0.283 88 G C -0.795 173.793 174.900 -0.521 0.000 1.336 88 G CA -0.828 44.123 45.100 -0.248 0.000 1.056 88 G HN 0.797 nan 8.290 nan 0.000 0.522 89 S N -1.119 114.054 115.700 -0.877 0.000 2.715 89 S HA 0.287 4.758 4.470 0.001 0.000 0.318 89 S C 1.849 176.331 174.600 -0.197 0.000 1.242 89 S CA 1.753 59.592 58.200 -0.601 0.000 1.044 89 S CB -0.384 62.621 63.200 -0.324 0.000 0.760 89 S HN 2.463 nan 8.310 nan 0.000 0.501 90 G N 3.583 112.355 108.800 -0.046 0.000 2.270 90 G HA2 -0.271 3.690 3.960 0.001 0.000 0.268 90 G HA3 -0.271 3.690 3.960 0.001 0.000 0.268 90 G C 0.133 175.048 174.900 0.024 0.000 0.982 90 G CA 0.829 45.934 45.100 0.007 0.000 0.628 90 G HN 0.777 nan 8.290 nan 0.000 0.544 91 E N -0.156 120.058 120.200 0.022 0.000 2.622 91 E HA 0.638 4.989 4.350 0.001 0.000 0.255 91 E C 0.212 176.861 176.600 0.082 0.000 1.313 91 E CA -0.029 56.398 56.400 0.044 0.000 1.011 91 E CB 0.769 30.492 29.700 0.038 0.000 1.173 91 E HN 0.368 nan 8.360 nan 0.000 0.601 92 K N 0.144 120.587 120.400 0.072 0.000 2.597 92 K HA 0.336 4.657 4.320 0.001 0.000 0.282 92 K C -2.251 174.384 176.600 0.059 0.000 0.975 92 K CA -0.429 55.901 56.287 0.070 0.000 0.867 92 K CB 2.105 34.630 32.500 0.042 0.000 1.465 92 K HN 0.436 nan 8.250 nan 0.000 0.417 93 D N -0.019 120.411 120.400 0.051 0.000 2.683 93 D HA 0.538 5.179 4.640 0.001 0.000 0.246 93 D C -1.789 174.511 176.300 0.001 0.000 1.238 93 D CA -0.205 53.819 54.000 0.039 0.000 0.759 93 D CB 2.211 43.059 40.800 0.079 0.000 1.349 93 D HN 0.470 nan 8.370 nan 0.000 0.426 94 S N -0.126 115.562 115.700 -0.021 0.000 2.588 94 S HA 0.801 5.272 4.470 0.001 0.000 0.275 94 S C -1.698 172.867 174.600 -0.057 0.000 1.130 94 S CA -0.722 57.434 58.200 -0.073 0.000 0.855 94 S CB 1.969 65.109 63.200 -0.099 0.000 1.116 94 S HN 0.586 nan 8.310 nan 0.000 0.472 95 V N 1.632 121.494 119.914 -0.087 0.000 2.851 95 V HA 0.756 4.877 4.120 0.001 0.000 0.307 95 V C -1.356 174.737 176.094 -0.002 0.000 1.129 95 V CA -0.026 62.258 62.300 -0.027 0.000 0.932 95 V CB 2.163 33.998 31.823 0.021 0.000 1.024 95 V HN 0.921 nan 8.190 nan 0.000 0.426 96 T N 7.422 121.993 114.554 0.028 0.000 2.863 96 T HA 0.827 5.178 4.350 0.001 0.000 0.285 96 T C -0.952 173.832 174.700 0.140 0.000 1.009 96 T CA -0.149 61.951 62.100 0.000 0.000 0.989 96 T CB 1.205 70.016 68.868 -0.095 0.000 1.004 96 T HN 0.825 nan 8.240 nan 0.000 0.455 97 F N -0.734 119.216 119.950 0.001 0.000 2.629 97 F HA 0.755 5.283 4.527 0.001 0.000 0.316 97 F C -1.007 174.811 175.800 0.031 0.000 1.081 97 F CA -1.704 56.309 58.000 0.021 0.000 0.954 97 F CB 0.506 39.535 39.000 0.047 0.000 1.337 97 F HN 0.231 nan 8.300 nan 0.000 0.474 98 D N 1.349 121.803 120.400 0.089 0.000 2.339 98 D HA 0.302 4.943 4.640 0.001 0.000 0.256 98 D C 1.144 177.461 176.300 0.028 0.000 1.214 98 D CA -0.060 53.940 54.000 0.000 0.000 0.877 98 D CB 1.755 42.581 40.800 0.043 0.000 1.111 98 D HN 0.488 nan 8.370 nan 0.000 0.478 99 V N 2.497 122.357 119.914 -0.091 0.000 2.660 99 V HA -0.283 3.838 4.120 0.001 0.000 0.257 99 V C 2.249 178.360 176.094 0.029 0.000 1.088 99 V CA 2.096 64.371 62.300 -0.043 0.000 1.106 99 V CB -0.758 31.021 31.823 -0.073 0.000 0.686 99 V HN 0.662 nan 8.190 nan 0.000 0.481 100 S N 0.176 115.895 115.700 0.031 0.000 2.419 100 S HA -0.229 4.242 4.470 0.001 0.000 0.233 100 S C 1.829 176.468 174.600 0.064 0.000 1.016 100 S CA 1.256 59.481 58.200 0.042 0.000 0.974 100 S CB -0.443 62.777 63.200 0.033 0.000 0.786 100 S HN 0.662 nan 8.310 nan 0.000 0.492 101 K N 0.675 121.129 120.400 0.089 0.000 2.283 101 K HA 0.137 4.458 4.320 0.001 0.000 0.202 101 K C 0.302 176.940 176.600 0.064 0.000 1.048 101 K CA 0.431 56.771 56.287 0.088 0.000 0.948 101 K CB -0.375 32.193 32.500 0.113 0.000 0.742 101 K HN 0.426 nan 8.250 nan 0.000 0.458 102 L N 2.297 123.542 121.223 0.037 0.000 2.350 102 L HA 0.142 4.483 4.340 0.001 0.000 0.275 102 L C 0.010 176.960 176.870 0.133 0.000 1.099 102 L CA -0.436 54.391 54.840 -0.021 0.000 0.808 102 L CB 0.842 42.835 42.059 -0.110 0.000 1.149 102 L HN 0.055 nan 8.230 nan 0.000 0.442 103 K N 2.482 123.053 120.400 0.284 0.000 2.483 103 K HA 0.359 4.679 4.320 0.001 0.000 0.256 103 K C -0.510 176.210 176.600 0.200 0.000 0.961 103 K CA -0.761 55.645 56.287 0.197 0.000 0.873 103 K CB 1.916 34.510 32.500 0.156 0.000 1.107 103 K HN 0.464 nan 8.250 nan 0.000 0.432 104 E N 1.895 122.175 120.200 0.134 0.000 2.604 104 E HA -0.088 4.263 4.350 0.001 0.000 0.267 104 E C 0.774 177.415 176.600 0.068 0.000 0.970 104 E CA 2.131 58.592 56.400 0.101 0.000 0.956 104 E CB 0.111 29.849 29.700 0.063 0.000 0.939 104 E HN 0.910 nan 8.360 nan 0.000 0.465 105 G N 3.374 112.202 108.800 0.048 0.000 2.345 105 G HA2 -0.324 3.636 3.960 0.001 0.000 0.218 105 G HA3 -0.324 3.636 3.960 0.001 0.000 0.218 105 G C 0.308 175.186 174.900 -0.037 0.000 1.058 105 G CA 0.257 45.362 45.100 0.008 0.000 0.632 105 G HN 0.656 nan 8.290 nan 0.000 0.508 106 E N 0.948 121.101 120.200 -0.078 0.000 2.345 106 E HA 0.581 4.931 4.350 0.001 0.000 0.259 106 E C 0.183 176.562 176.600 -0.369 0.000 1.117 106 E CA -0.411 55.845 56.400 -0.240 0.000 0.913 106 E CB 0.382 29.876 29.700 -0.343 0.000 1.057 106 E HN 0.452 nan 8.360 nan 0.000 0.432 107 Q N 1.759 121.318 119.800 -0.401 0.000 2.274 107 Q HA 0.257 4.598 4.340 0.001 0.000 0.256 107 Q C -1.446 174.286 176.000 -0.447 0.000 0.927 107 Q CA -0.290 55.331 55.803 -0.304 0.000 0.939 107 Q CB 1.001 29.642 28.738 -0.163 0.000 1.201 107 Q HN 0.397 nan 8.270 nan 0.000 0.426 108 Y N 1.825 122.142 120.300 0.029 0.000 2.364 108 Y HA 0.451 5.002 4.550 0.001 0.000 0.340 108 Y C -0.103 175.827 175.900 0.050 0.000 0.975 108 Y CA -0.792 57.333 58.100 0.041 0.000 1.089 108 Y CB 1.361 39.853 38.460 0.054 0.000 1.192 108 Y HN 0.430 nan 8.280 nan 0.000 0.454 109 M N 5.258 124.987 119.600 0.216 0.000 2.393 109 M HA 0.417 4.897 4.480 0.001 0.000 0.316 109 M C -1.077 175.342 176.300 0.198 0.000 1.087 109 M CA -0.743 54.636 55.300 0.131 0.000 0.937 109 M CB 1.671 34.314 32.600 0.072 0.000 1.668 109 M HN 0.632 nan 8.290 nan 0.000 0.438 110 F N 1.972 121.930 119.950 0.013 0.000 2.538 110 F HA 0.976 5.503 4.527 0.001 0.000 0.325 110 F C -1.130 174.617 175.800 -0.089 0.000 1.066 110 F CA -1.227 56.501 58.000 -0.454 0.000 0.946 110 F CB 1.268 39.754 39.000 -0.856 0.000 1.199 110 F HN 0.554 nan 8.300 nan 0.000 0.473 111 F N 0.016 119.913 119.950 -0.089 0.000 2.842 111 F HA 0.503 5.031 4.527 0.001 0.000 0.319 111 F C -1.622 174.334 175.800 0.260 0.000 1.159 111 F CA -2.031 56.065 58.000 0.161 0.000 0.902 111 F CB 0.200 39.206 39.000 0.011 0.000 1.311 111 F HN 0.857 nan 8.300 nan 0.000 0.453 112 C N 1.621 121.223 119.300 0.503 0.000 2.330 112 C HA 0.653 5.114 4.460 0.001 0.000 0.344 112 C C 1.362 176.591 174.990 0.398 0.000 1.273 112 C CA 0.625 59.879 59.018 0.393 0.000 1.879 112 C CB 0.445 28.388 27.740 0.337 0.000 2.376 112 C HN 1.057 nan 8.230 nan 0.000 0.534 113 T N 2.272 117.009 114.554 0.306 0.000 3.163 113 T HA 0.177 4.527 4.350 0.001 0.000 0.252 113 T C 0.086 174.810 174.700 0.041 0.000 1.056 113 T CA -0.226 62.010 62.100 0.227 0.000 0.947 113 T CB -0.448 68.540 68.868 0.200 0.000 1.016 113 T HN 0.625 nan 8.240 nan 0.000 0.554 114 F N 3.540 123.436 119.950 -0.091 0.000 2.495 114 F HA 0.377 4.905 4.527 0.001 0.000 0.365 114 F C -2.350 173.064 175.800 -0.643 0.000 1.090 114 F CA -2.728 54.980 58.000 -0.488 0.000 1.235 114 F CB 0.440 39.170 39.000 -0.449 0.000 1.119 114 F HN -0.042 nan 8.300 nan 0.000 0.562 115 P HA 0.024 nan 4.420 nan 0.000 0.255 115 P C 0.519 177.688 177.300 -0.218 0.000 1.151 115 P CA 2.071 64.793 63.100 -0.631 0.000 0.767 115 P CB -0.026 31.197 31.700 -0.795 0.000 0.736 116 G N 2.493 111.249 108.800 -0.074 0.000 2.253 116 G HA2 -0.351 3.609 3.960 0.001 0.000 0.251 116 G HA3 -0.351 3.609 3.960 0.001 0.000 0.251 116 G C 1.077 176.104 174.900 0.212 0.000 0.998 116 G CA 0.410 45.552 45.100 0.071 0.000 0.621 116 G HN 0.666 nan 8.290 nan 0.000 0.524 117 H N 1.060 120.193 119.070 0.105 0.000 2.428 117 H HA 0.014 4.570 4.556 0.001 0.000 0.296 117 H C 2.938 178.287 175.328 0.035 0.000 1.062 117 H CA 1.282 57.375 56.048 0.075 0.000 1.350 117 H CB 0.101 29.943 29.762 0.133 0.000 1.403 117 H HN 0.641 nan 8.280 nan 0.000 0.533 118 S N 1.081 116.889 115.700 0.180 0.000 2.440 118 S HA -0.168 4.303 4.470 0.001 0.000 0.238 118 S C 2.328 176.941 174.600 0.022 0.000 1.010 118 S CA 0.649 58.909 58.200 0.100 0.000 0.972 118 S CB -0.271 62.937 63.200 0.014 0.000 0.774 118 S HN 0.457 nan 8.310 nan 0.000 0.501 119 A N 1.560 124.395 122.820 0.026 0.000 1.908 119 A HA 0.098 4.418 4.320 0.001 0.000 0.218 119 A C 2.292 179.870 177.584 -0.009 0.000 1.181 119 A CA 1.579 53.615 52.037 -0.002 0.000 0.627 119 A CB -0.540 18.466 19.000 0.011 0.000 0.818 119 A HN 0.572 nan 8.150 nan 0.000 0.445 120 L N -2.158 119.060 121.223 -0.007 0.000 2.467 120 L HA 0.256 4.597 4.340 0.001 0.000 0.213 120 L C 0.627 177.480 176.870 -0.029 0.000 1.053 120 L CA 0.050 54.872 54.840 -0.030 0.000 0.847 120 L CB 0.057 42.080 42.059 -0.061 0.000 1.075 120 L HN 0.297 nan 8.230 nan 0.000 0.479 121 M N 3.003 122.575 119.600 -0.048 0.000 2.974 121 M HA 0.162 4.643 4.480 0.001 0.000 0.301 121 M C -0.551 175.899 176.300 0.250 0.000 1.409 121 M CA 0.288 55.560 55.300 -0.047 0.000 1.515 121 M CB -0.094 32.233 32.600 -0.456 0.000 1.163 121 M HN -0.003 nan 8.290 nan 0.000 0.520 122 K N 1.217 121.736 120.400 0.199 0.000 2.579 122 K HA 0.915 5.236 4.320 0.001 0.000 0.284 122 K C -1.232 175.167 176.600 -0.335 0.000 0.990 122 K CA -0.655 55.627 56.287 -0.009 0.000 0.880 122 K CB 1.914 34.392 32.500 -0.036 0.000 1.488 122 K HN 0.479 nan 8.250 nan 0.000 0.425 123 G N -0.086 108.156 108.800 -0.931 0.000 2.559 123 G HA2 0.473 4.434 3.960 0.001 0.000 0.291 123 G HA3 0.473 4.434 3.960 0.001 0.000 0.291 123 G C -1.454 173.006 174.900 -0.733 0.000 1.424 123 G CA -0.358 44.215 45.100 -0.879 0.000 0.786 123 G HN 0.871 nan 8.290 nan 0.000 0.485 124 T N -1.561 112.895 114.554 -0.163 0.000 2.867 124 T HA 0.693 5.044 4.350 0.001 0.000 0.282 124 T C -0.328 174.556 174.700 0.306 0.000 1.000 124 T CA -0.629 61.507 62.100 0.060 0.000 1.042 124 T CB 1.833 70.734 68.868 0.054 0.000 0.973 124 T HN 0.815 nan 8.240 nan 0.000 0.465 125 L N 2.393 123.815 121.223 0.331 0.000 2.305 125 L HA 0.633 4.974 4.340 0.001 0.000 0.284 125 L C -0.688 176.321 176.870 0.231 0.000 1.013 125 L CA -0.268 54.760 54.840 0.314 0.000 0.819 125 L CB 1.628 43.886 42.059 0.332 0.000 1.227 125 L HN 0.850 nan 8.230 nan 0.000 0.417 126 T N 5.705 120.345 114.554 0.144 0.000 2.829 126 T HA 0.364 4.715 4.350 0.001 0.000 0.280 126 T C -0.770 173.967 174.700 0.061 0.000 0.999 126 T CA -0.431 61.741 62.100 0.120 0.000 0.983 126 T CB 1.772 70.691 68.868 0.085 0.000 0.968 126 T HN 0.398 nan 8.240 nan 0.000 0.446 127 L N 5.242 126.519 121.223 0.090 0.000 2.287 127 L HA 0.474 4.815 4.340 0.001 0.000 0.280 127 L C 0.205 177.097 176.870 0.036 0.000 1.055 127 L CA -0.312 54.555 54.840 0.044 0.000 0.863 127 L CB -0.229 41.885 42.059 0.092 0.000 1.245 127 L HN 0.763 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.406 120.400 0.011 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.295 56.287 0.014 0.000 0.838 128 K CB 0.000 32.508 32.500 0.014 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543