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 3by6_1_E DATA FIRST_RESID -1 DATA SEQUENCE QAMAITQKRP VYLQLVDRIK NEVATDVLSA NDQLPSVRET ALQEKINPNT DATA SEQUENCE VAKAYKELEA QKVIRTIPGK GTFITGNTAS VKNSNQNRLL ADLSQVIAEL DATA SEQUENCE IKSGVKGERI KKIVNDILGG KNAE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 -1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 -1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 0 A N 2.338 125.158 122.820 0.000 0.000 2.445 0 A HA 0.499 4.818 4.320 -0.000 0.000 0.242 0 A C 0.628 178.213 177.584 0.000 0.000 1.075 0 A CA 0.010 52.047 52.037 0.000 0.000 0.777 0 A CB -0.157 18.843 19.000 0.000 0.000 1.013 0 A HN 0.559 nan 8.150 nan 0.000 0.493 1 M N 1.988 121.588 119.600 -0.000 0.000 2.248 1 M HA 0.496 4.976 4.480 -0.000 0.000 0.345 1 M C 0.251 176.551 176.300 -0.000 0.000 1.243 1 M CA 0.118 55.417 55.300 -0.000 0.000 1.090 1 M CB 0.193 32.793 32.600 -0.001 0.000 1.683 1 M HN 0.742 nan 8.290 nan 0.000 0.450 2 A N 4.848 127.668 122.820 -0.000 0.000 2.425 2 A HA 0.564 4.884 4.320 -0.000 0.000 0.249 2 A C -0.211 177.373 177.584 -0.001 0.000 1.084 2 A CA -0.476 51.560 52.037 -0.001 0.000 0.781 2 A CB 0.161 19.160 19.000 -0.001 0.000 1.019 2 A HN 0.794 nan 8.150 nan 0.000 0.490 3 I N 2.243 122.812 120.570 -0.001 0.000 2.406 3 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 3 I C 0.847 176.963 176.117 -0.002 0.000 0.999 3 I CA -0.022 61.277 61.300 -0.001 0.000 1.124 3 I CB 1.344 39.343 38.000 -0.000 0.000 1.289 3 I HN 0.783 nan 8.210 nan 0.000 0.441 4 T N 4.378 118.930 114.554 -0.003 0.000 2.856 4 T HA 0.474 4.824 4.350 -0.000 0.000 0.292 4 T C -0.040 174.657 174.700 -0.004 0.000 0.980 4 T CA -0.737 61.360 62.100 -0.004 0.000 1.091 4 T CB 1.395 70.260 68.868 -0.006 0.000 0.936 4 T HN 0.430 nan 8.240 nan 0.000 0.503 5 Q N 1.643 121.440 119.800 -0.005 0.000 2.215 5 Q HA 0.345 4.685 4.340 -0.000 0.000 0.256 5 Q C -0.122 175.873 176.000 -0.009 0.000 0.972 5 Q CA -0.911 54.889 55.803 -0.005 0.000 0.889 5 Q CB 1.841 30.578 28.738 -0.002 0.000 1.281 5 Q HN 0.852 nan 8.270 nan 0.000 0.456 6 K N 1.392 121.788 120.400 -0.008 0.000 2.484 6 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 6 K C -0.046 176.541 176.600 -0.022 0.000 1.013 6 K CA 0.027 56.307 56.287 -0.012 0.000 1.029 6 K CB 0.537 33.033 32.500 -0.007 0.000 0.902 6 K HN 0.420 nan 8.250 nan 0.000 0.481 7 R N 5.003 125.483 120.500 -0.034 0.000 2.489 7 R HA 0.080 4.419 4.340 -0.000 0.000 0.287 7 R C -2.178 174.079 176.300 -0.072 0.000 1.053 7 R CA -1.243 54.820 56.100 -0.062 0.000 1.036 7 R CB 0.395 30.652 30.300 -0.072 0.000 0.966 7 R HN 0.449 nan 8.270 nan 0.000 0.432 8 P HA -0.109 nan 4.420 nan 0.000 0.262 8 P C 0.539 177.769 177.300 -0.116 0.000 1.182 8 P CA 0.004 63.056 63.100 -0.079 0.000 0.761 8 P CB 0.663 32.306 31.700 -0.095 0.000 0.795 9 V N 3.433 123.343 119.914 -0.006 0.000 2.324 9 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 9 V C 2.053 178.158 176.094 0.018 0.000 1.060 9 V CA 2.354 64.659 62.300 0.009 0.000 1.042 9 V CB -1.622 30.229 31.823 0.047 0.000 0.650 9 V HN 0.676 nan 8.190 nan 0.000 0.450 10 Y N -0.328 119.978 120.300 0.010 0.000 2.274 10 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 10 Y C 2.041 177.956 175.900 0.026 0.000 1.145 10 Y CA 1.468 59.579 58.100 0.018 0.000 1.203 10 Y CB -0.572 37.898 38.460 0.016 0.000 0.984 10 Y HN 0.187 nan 8.280 nan 0.000 0.533 11 L N 0.274 121.087 121.223 -0.683 0.000 2.270 11 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 11 L C 2.551 179.296 176.870 -0.208 0.000 1.104 11 L CA 0.809 55.327 54.840 -0.536 0.000 0.804 11 L CB -0.418 41.264 42.059 -0.629 0.000 0.937 11 L HN 0.303 nan 8.230 nan 0.000 0.450 12 Q N -0.374 119.338 119.800 -0.147 0.000 2.119 12 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 12 Q C 2.189 178.174 176.000 -0.025 0.000 0.972 12 Q CA 1.209 56.972 55.803 -0.067 0.000 0.847 12 Q CB -0.138 28.573 28.738 -0.046 0.000 0.903 12 Q HN 0.312 nan 8.270 nan 0.000 0.433 13 L N 0.288 121.513 121.223 0.003 0.000 2.056 13 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 13 L C 2.082 178.986 176.870 0.057 0.000 1.078 13 L CA 1.324 56.194 54.840 0.050 0.000 0.749 13 L CB -0.483 41.633 42.059 0.095 0.000 0.901 13 L HN -0.023 nan 8.230 nan 0.000 0.433 14 V N -0.012 119.931 119.914 0.048 0.000 2.233 14 V HA -0.340 3.779 4.120 -0.000 0.000 0.247 14 V C 2.343 178.442 176.094 0.009 0.000 1.050 14 V CA 2.120 64.445 62.300 0.041 0.000 1.010 14 V CB -0.850 30.991 31.823 0.032 0.000 0.637 14 V HN 0.431 nan 8.190 nan 0.000 0.444 15 D N -0.417 119.974 120.400 -0.015 0.000 2.116 15 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 15 D C 2.260 178.555 176.300 -0.007 0.000 0.998 15 D CA 1.779 55.768 54.000 -0.017 0.000 0.836 15 D CB -0.320 40.461 40.800 -0.031 0.000 0.951 15 D HN 0.302 nan 8.370 nan 0.000 0.449 16 R N 0.698 121.197 120.500 -0.001 0.000 2.080 16 R HA -0.069 4.271 4.340 -0.000 0.000 0.236 16 R C 2.391 178.695 176.300 0.007 0.000 1.137 16 R CA 1.110 57.213 56.100 0.005 0.000 0.943 16 R CB -0.702 29.606 30.300 0.013 0.000 0.846 16 R HN 0.182 nan 8.270 nan 0.000 0.431 17 I N 0.315 120.893 120.570 0.013 0.000 2.252 17 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 17 I C 2.441 178.554 176.117 -0.007 0.000 1.102 17 I CA 1.392 62.693 61.300 0.003 0.000 1.385 17 I CB -0.272 37.728 38.000 -0.001 0.000 1.064 17 I HN 0.237 nan 8.210 nan 0.000 0.414 18 K N 0.818 121.215 120.400 -0.005 0.000 2.283 18 K HA -0.219 4.101 4.320 -0.000 0.000 0.202 18 K C 1.822 178.419 176.600 -0.005 0.000 1.048 18 K CA 1.454 57.737 56.287 -0.007 0.000 0.948 18 K CB -0.036 32.462 32.500 -0.004 0.000 0.742 18 K HN 0.190 nan 8.250 nan 0.000 0.458 19 N N 0.843 119.540 118.700 -0.004 0.000 2.207 19 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 19 N C 1.119 176.627 175.510 -0.003 0.000 1.020 19 N CA 1.167 54.215 53.050 -0.004 0.000 0.858 19 N CB 0.204 38.688 38.487 -0.004 0.000 0.991 19 N HN 0.208 nan 8.380 nan 0.000 0.427 20 E N -0.471 119.727 120.200 -0.003 0.000 2.204 20 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 20 E C 1.731 178.329 176.600 -0.004 0.000 0.990 20 E CA 0.678 57.077 56.400 -0.003 0.000 0.821 20 E CB 0.134 29.832 29.700 -0.002 0.000 0.750 20 E HN 0.195 nan 8.360 nan 0.000 0.477 21 V N 1.347 121.258 119.914 -0.006 0.000 2.244 21 V HA -0.256 3.864 4.120 -0.000 0.000 0.244 21 V C 2.374 178.466 176.094 -0.002 0.000 1.042 21 V CA 1.864 64.161 62.300 -0.005 0.000 1.006 21 V CB -0.751 31.067 31.823 -0.007 0.000 0.641 21 V HN 0.317 nan 8.190 nan 0.000 0.446 22 A N 0.427 123.245 122.820 -0.003 0.000 1.986 22 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 22 A C 2.125 179.709 177.584 -0.001 0.000 1.171 22 A CA 2.500 54.536 52.037 -0.002 0.000 0.640 22 A CB -0.807 18.192 19.000 -0.003 0.000 0.811 22 A HN 0.681 nan 8.150 nan 0.000 0.451 23 T N -4.542 110.012 114.554 -0.001 0.000 3.214 23 T HA 0.262 4.612 4.350 -0.000 0.000 0.264 23 T C 0.093 174.793 174.700 0.001 0.000 1.012 23 T CA 0.420 62.520 62.100 -0.000 0.000 0.901 23 T CB -0.146 68.722 68.868 -0.001 0.000 1.070 23 T HN 0.428 nan 8.240 nan 0.000 0.561 24 D N 0.315 120.716 120.400 0.001 0.000 2.792 24 D HA -0.149 4.491 4.640 -0.000 0.000 0.231 24 D C 1.035 177.337 176.300 0.003 0.000 1.160 24 D CA 0.562 54.564 54.000 0.002 0.000 0.697 24 D CB -1.090 39.712 40.800 0.003 0.000 1.070 24 D HN 0.450 nan 8.370 nan 0.000 0.426 25 V N -0.644 119.271 119.914 0.002 0.000 2.649 25 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 25 V C 1.409 177.504 176.094 0.002 0.000 1.054 25 V CA 0.980 63.281 62.300 0.002 0.000 1.073 25 V CB 0.147 31.971 31.823 0.001 0.000 0.699 25 V HN 0.175 nan 8.190 nan 0.000 0.463 26 L N 0.361 121.585 121.223 0.000 0.000 2.313 26 L HA 0.473 4.813 4.340 -0.000 0.000 0.283 26 L C -0.174 176.700 176.870 0.006 0.000 1.013 26 L CA 0.062 54.903 54.840 0.001 0.000 0.816 26 L CB 1.766 43.820 42.059 -0.008 0.000 1.236 26 L HN 0.048 nan 8.230 nan 0.000 0.419 27 S N 1.575 117.283 115.700 0.014 0.000 2.617 27 S HA 0.612 5.082 4.470 -0.000 0.000 0.283 27 S C 0.245 174.861 174.600 0.026 0.000 1.189 27 S CA -0.751 57.459 58.200 0.017 0.000 1.036 27 S CB 1.778 64.989 63.200 0.018 0.000 1.014 27 S HN 0.716 nan 8.310 nan 0.000 0.522 28 A N 1.982 124.815 122.820 0.021 0.000 2.603 28 A HA 0.142 4.462 4.320 -0.000 0.000 0.235 28 A C 0.805 178.415 177.584 0.042 0.000 1.035 28 A CA 0.464 52.516 52.037 0.026 0.000 0.755 28 A CB -1.022 17.986 19.000 0.014 0.000 0.954 28 A HN 1.074 nan 8.150 nan 0.000 0.511 29 N N -0.288 118.451 118.700 0.064 0.000 2.863 29 N HA -0.166 4.574 4.740 -0.000 0.000 0.245 29 N C -0.714 174.922 175.510 0.211 0.000 1.001 29 N CA 1.219 54.331 53.050 0.104 0.000 0.901 29 N CB -1.114 37.385 38.487 0.021 0.000 1.124 29 N HN 0.810 nan 8.380 nan 0.000 0.582 30 D N 0.854 121.345 120.400 0.152 0.000 2.368 30 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 30 D C 0.704 177.077 176.300 0.123 0.000 1.169 30 D CA 0.077 54.159 54.000 0.136 0.000 0.906 30 D CB 0.537 41.367 40.800 0.051 0.000 1.187 30 D HN 0.164 nan 8.370 nan 0.000 0.435 31 Q N 1.459 121.254 119.800 -0.008 0.000 2.294 31 Q HA 0.330 4.669 4.340 -0.000 0.000 0.257 31 Q C -1.318 174.504 176.000 -0.297 0.000 0.955 31 Q CA -0.478 55.088 55.803 -0.395 0.000 0.936 31 Q CB 0.613 29.168 28.738 -0.306 0.000 1.188 31 Q HN 0.273 nan 8.270 nan 0.000 0.420 32 L N 7.104 128.105 121.223 -0.370 0.000 2.395 32 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 32 L C -2.164 174.618 176.870 -0.148 0.000 1.133 32 L CA -1.802 52.910 54.840 -0.213 0.000 0.812 32 L CB 0.652 42.555 42.059 -0.260 0.000 1.125 32 L HN 0.714 nan 8.230 nan 0.000 0.452 33 P HA 0.140 nan 4.420 nan 0.000 0.271 33 P C -1.031 176.337 177.300 0.113 0.000 1.244 33 P CA -0.379 62.734 63.100 0.022 0.000 0.793 33 P CB 0.307 32.034 31.700 0.046 0.000 0.984 34 S N -0.519 115.214 115.700 0.055 0.000 2.593 34 S HA 0.074 4.544 4.470 -0.000 0.000 0.269 34 S C 1.386 175.973 174.600 -0.022 0.000 1.334 34 S CA -0.625 57.608 58.200 0.054 0.000 1.015 34 S CB -0.004 63.197 63.200 0.002 0.000 0.912 34 S HN 0.190 nan 8.310 nan 0.000 0.541 35 V N 1.914 121.727 119.914 -0.168 0.000 2.324 35 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 35 V C 2.919 178.886 176.094 -0.212 0.000 1.060 35 V CA 2.455 64.507 62.300 -0.413 0.000 1.042 35 V CB -1.100 30.502 31.823 -0.369 0.000 0.650 35 V HN 0.971 nan 8.190 nan 0.000 0.450 36 R N -0.104 120.326 120.500 -0.116 0.000 2.073 36 R HA -0.216 4.123 4.340 -0.000 0.000 0.234 36 R C 2.304 178.571 176.300 -0.056 0.000 1.134 36 R CA 2.170 58.225 56.100 -0.074 0.000 0.952 36 R CB -0.206 30.066 30.300 -0.048 0.000 0.850 36 R HN 0.634 nan 8.270 nan 0.000 0.433 37 E N -0.679 119.497 120.200 -0.041 0.000 2.031 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 37 E C 1.960 178.548 176.600 -0.020 0.000 0.994 37 E CA 2.050 58.437 56.400 -0.022 0.000 0.800 37 E CB -0.092 29.603 29.700 -0.008 0.000 0.752 37 E HN 0.350 nan 8.360 nan 0.000 0.447 38 T N 0.897 115.438 114.554 -0.023 0.000 2.665 38 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 38 T C 1.968 176.646 174.700 -0.037 0.000 1.035 38 T CA 1.347 63.438 62.100 -0.015 0.000 1.151 38 T CB -0.383 68.480 68.868 -0.007 0.000 0.862 38 T HN 0.287 nan 8.240 nan 0.000 0.438 39 A N 0.917 123.695 122.820 -0.069 0.000 1.892 39 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 39 A C 2.253 179.818 177.584 -0.032 0.000 1.188 39 A CA 1.475 53.478 52.037 -0.057 0.000 0.631 39 A CB -0.862 18.096 19.000 -0.070 0.000 0.822 39 A HN 0.385 nan 8.150 nan 0.000 0.447 40 L N -0.684 120.522 121.223 -0.028 0.000 2.007 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 40 L C 2.653 179.516 176.870 -0.011 0.000 1.073 40 L CA 2.455 57.284 54.840 -0.018 0.000 0.744 40 L CB -0.839 41.210 42.059 -0.017 0.000 0.898 40 L HN 0.615 nan 8.230 nan 0.000 0.435 41 Q N -0.577 119.218 119.800 -0.009 0.000 2.065 41 Q HA -0.269 4.071 4.340 -0.000 0.000 0.213 41 Q C 1.291 177.291 176.000 -0.000 0.000 1.012 41 Q CA 2.344 58.145 55.803 -0.002 0.000 0.876 41 Q CB -0.044 28.695 28.738 0.002 0.000 0.954 41 Q HN 0.470 nan 8.270 nan 0.000 0.413 42 E N -0.093 120.107 120.200 0.000 0.000 2.465 42 E HA 0.026 4.375 4.350 -0.000 0.000 0.191 42 E C -0.257 176.343 176.600 -0.000 0.000 1.053 42 E CA 0.093 56.496 56.400 0.003 0.000 0.869 42 E CB 0.344 30.050 29.700 0.010 0.000 0.977 42 E HN 0.348 nan 8.360 nan 0.000 0.483 43 K N 0.634 121.031 120.400 -0.005 0.000 3.012 43 K HA -0.197 4.123 4.320 -0.000 0.000 0.259 43 K C 0.030 176.626 176.600 -0.005 0.000 0.989 43 K CA 0.484 56.768 56.287 -0.006 0.000 0.728 43 K CB -1.504 30.994 32.500 -0.003 0.000 1.260 43 K HN 0.236 nan 8.250 nan 0.000 0.480 44 I N 0.141 120.706 120.570 -0.008 0.000 2.676 44 I HA 0.091 4.261 4.170 -0.000 0.000 0.309 44 I C 0.664 176.770 176.117 -0.017 0.000 0.990 44 I CA -1.108 60.188 61.300 -0.006 0.000 1.168 44 I CB 1.495 39.495 38.000 0.001 0.000 1.343 44 I HN 0.074 nan 8.210 nan 0.000 0.482 45 N N 4.961 123.654 118.700 -0.012 0.000 2.468 45 N HA 0.089 4.829 4.740 -0.000 0.000 0.265 45 N C -1.906 173.580 175.510 -0.040 0.000 1.199 45 N CA -0.954 52.084 53.050 -0.021 0.000 0.928 45 N CB 1.048 39.528 38.487 -0.010 0.000 1.059 45 N HN 0.216 nan 8.380 nan 0.000 0.467 46 P HA -0.219 nan 4.420 nan 0.000 0.217 46 P C 0.455 177.703 177.300 -0.086 0.000 1.158 46 P CA 1.401 64.452 63.100 -0.083 0.000 0.887 46 P CB 0.160 31.819 31.700 -0.069 0.000 0.792 47 N N -1.349 117.314 118.700 -0.062 0.000 2.069 47 N HA -0.115 4.624 4.740 -0.000 0.000 0.191 47 N C 1.685 177.155 175.510 -0.067 0.000 1.031 47 N CA 1.757 54.769 53.050 -0.063 0.000 0.852 47 N CB -1.554 36.903 38.487 -0.050 0.000 1.018 47 N HN 0.200 nan 8.380 nan 0.000 0.423 48 T N 1.180 115.711 114.554 -0.038 0.000 2.708 48 T HA -0.065 4.284 4.350 -0.000 0.000 0.266 48 T C 2.201 176.908 174.700 0.011 0.000 1.037 48 T CA 1.162 63.267 62.100 0.008 0.000 1.146 48 T CB -0.560 68.340 68.868 0.053 0.000 0.865 48 T HN -0.019 nan 8.240 nan 0.000 0.435 49 V N 2.001 121.887 119.914 -0.047 0.000 2.282 49 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 49 V C 2.953 178.930 176.094 -0.195 0.000 1.057 49 V CA 1.864 64.086 62.300 -0.130 0.000 1.032 49 V CB -1.345 30.338 31.823 -0.233 0.000 0.645 49 V HN 0.569 nan 8.190 nan 0.000 0.447 50 A N -0.671 122.039 122.820 -0.182 0.000 1.933 50 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 50 A C 2.312 179.879 177.584 -0.027 0.000 1.175 50 A CA 1.962 53.930 52.037 -0.116 0.000 0.628 50 A CB -0.461 18.482 19.000 -0.095 0.000 0.814 50 A HN 0.544 nan 8.150 nan 0.000 0.444 51 K N -0.398 119.959 120.400 -0.072 0.000 2.032 51 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 51 K C 2.369 178.965 176.600 -0.006 0.000 1.048 51 K CA 1.245 57.436 56.287 -0.160 0.000 0.927 51 K CB -0.352 31.904 32.500 -0.407 0.000 0.712 51 K HN 0.459 nan 8.250 nan 0.000 0.441 52 A N 0.812 123.730 122.820 0.162 0.000 1.858 52 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 52 A C 1.976 179.748 177.584 0.313 0.000 1.190 52 A CA 1.430 53.656 52.037 0.314 0.000 0.617 52 A CB -0.895 18.282 19.000 0.294 0.000 0.827 52 A HN 0.249 nan 8.150 nan 0.000 0.443 53 Y N 0.311 120.639 120.300 0.046 0.000 2.151 53 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 53 Y C 2.421 178.336 175.900 0.025 0.000 1.166 53 Y CA 1.530 59.646 58.100 0.027 0.000 1.163 53 Y CB -0.641 37.826 38.460 0.010 0.000 0.974 53 Y HN 0.444 nan 8.280 nan 0.000 0.511 54 K N 0.304 120.811 120.400 0.179 0.000 2.032 54 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 54 K C 2.130 178.775 176.600 0.076 0.000 1.048 54 K CA 1.954 58.294 56.287 0.088 0.000 0.927 54 K CB -0.152 32.367 32.500 0.031 0.000 0.712 54 K HN 0.168 nan 8.250 nan 0.000 0.441 55 E N 0.517 120.780 120.200 0.104 0.000 2.077 55 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 55 E C 1.907 178.559 176.600 0.087 0.000 0.989 55 E CA 0.985 57.457 56.400 0.120 0.000 0.800 55 E CB -0.180 29.657 29.700 0.228 0.000 0.746 55 E HN 0.214 nan 8.360 nan 0.000 0.452 56 L N 1.062 122.333 121.223 0.079 0.000 2.012 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 56 L C 2.426 179.300 176.870 0.006 0.000 1.073 56 L CA 2.158 57.013 54.840 0.025 0.000 0.748 56 L CB -1.382 40.661 42.059 -0.026 0.000 0.891 56 L HN 0.359 nan 8.230 nan 0.000 0.431 57 E N -0.558 119.646 120.200 0.006 0.000 2.051 57 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 57 E C 2.178 178.789 176.600 0.019 0.000 0.991 57 E CA 1.278 57.682 56.400 0.007 0.000 0.799 57 E CB 0.016 29.727 29.700 0.018 0.000 0.748 57 E HN 0.428 nan 8.360 nan 0.000 0.449 58 A N 0.581 123.419 122.820 0.029 0.000 1.986 58 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 58 A C 1.930 179.529 177.584 0.025 0.000 1.171 58 A CA 1.661 53.716 52.037 0.029 0.000 0.640 58 A CB -0.423 18.599 19.000 0.036 0.000 0.811 58 A HN 0.368 nan 8.150 nan 0.000 0.451 59 Q N -1.201 118.614 119.800 0.026 0.000 2.403 59 Q HA 0.090 4.430 4.340 -0.000 0.000 0.203 59 Q C -0.562 175.445 176.000 0.012 0.000 0.932 59 Q CA 0.170 55.985 55.803 0.020 0.000 0.945 59 Q CB 0.141 28.892 28.738 0.022 0.000 1.045 59 Q HN 0.623 nan 8.270 nan 0.000 0.511 60 K N -0.062 120.344 120.400 0.010 0.000 3.239 60 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 60 K C 0.352 176.952 176.600 0.001 0.000 1.049 60 K CA 0.515 56.806 56.287 0.006 0.000 0.769 60 K CB -2.008 30.496 32.500 0.006 0.000 1.305 60 K HN 0.281 nan 8.250 nan 0.000 0.469 61 V N -1.549 118.362 119.914 -0.005 0.000 3.635 61 V HA 0.297 4.417 4.120 -0.000 0.000 0.266 61 V C 0.649 176.729 176.094 -0.025 0.000 1.316 61 V CA 0.900 63.193 62.300 -0.012 0.000 1.060 61 V CB 0.091 31.907 31.823 -0.012 0.000 0.820 61 V HN 0.401 nan 8.190 nan 0.000 0.447 62 I N -0.072 120.476 120.570 -0.037 0.000 3.206 62 I HA 0.775 4.944 4.170 -0.000 0.000 0.313 62 I C -0.859 175.251 176.117 -0.012 0.000 1.103 62 I CA -1.415 59.857 61.300 -0.047 0.000 0.985 62 I CB 2.288 40.199 38.000 -0.148 0.000 1.240 62 I HN 0.348 nan 8.210 nan 0.000 0.464 63 R N 0.765 121.277 120.500 0.019 0.000 2.629 63 R HA 0.498 4.838 4.340 -0.000 0.000 0.266 63 R C -1.566 174.794 176.300 0.100 0.000 1.051 63 R CA -0.490 55.639 56.100 0.049 0.000 0.895 63 R CB 1.489 31.819 30.300 0.050 0.000 1.246 63 R HN 0.817 nan 8.270 nan 0.000 0.459 64 T N 0.249 114.857 114.554 0.091 0.000 2.875 64 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 64 T C 0.305 175.082 174.700 0.129 0.000 0.995 64 T CA -0.824 61.354 62.100 0.129 0.000 1.060 64 T CB 0.973 69.899 68.868 0.096 0.000 0.967 64 T HN 0.440 nan 8.240 nan 0.000 0.476 65 I N 3.496 124.175 120.570 0.183 0.000 2.382 65 I HA 0.341 4.510 4.170 -0.000 0.000 0.286 65 I C -2.502 173.677 176.117 0.102 0.000 1.002 65 I CA -2.835 58.532 61.300 0.111 0.000 1.135 65 I CB 1.193 39.231 38.000 0.064 0.000 1.288 65 I HN 0.459 nan 8.210 nan 0.000 0.448 66 P HA 0.106 nan 4.420 nan 0.000 0.258 66 P C 1.004 178.335 177.300 0.051 0.000 1.172 66 P CA 0.924 64.054 63.100 0.049 0.000 0.762 66 P CB 0.491 32.208 31.700 0.029 0.000 0.764 67 G N 2.906 111.741 108.800 0.058 0.000 2.253 67 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 67 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 67 G C 1.038 175.985 174.900 0.079 0.000 0.998 67 G CA 0.635 45.768 45.100 0.055 0.000 0.621 67 G HN 0.566 nan 8.290 nan 0.000 0.524 68 K N -0.433 120.042 120.400 0.125 0.000 2.325 68 K HA 0.510 4.830 4.320 -0.000 0.000 0.203 68 K C 1.310 178.061 176.600 0.251 0.000 1.128 68 K CA 1.391 57.798 56.287 0.200 0.000 0.931 68 K CB 0.613 33.249 32.500 0.228 0.000 1.125 68 K HN 1.318 nan 8.250 nan 0.000 0.487 69 G N -0.418 108.556 108.800 0.290 0.000 2.332 69 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.265 69 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.265 69 G C -1.350 173.614 174.900 0.107 0.000 1.329 69 G CA -0.779 44.382 45.100 0.101 0.000 0.949 69 G HN 0.015 nan 8.290 nan 0.000 0.476 70 T N 0.486 114.938 114.554 -0.170 0.000 2.859 70 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 70 T C -1.171 173.263 174.700 -0.444 0.000 1.005 70 T CA 0.074 62.104 62.100 -0.117 0.000 1.025 70 T CB 1.188 69.996 68.868 -0.099 0.000 0.977 70 T HN 0.439 nan 8.240 nan 0.000 0.458 71 F N 1.006 120.923 119.950 -0.056 0.000 2.613 71 F HA 0.502 5.029 4.527 -0.001 0.000 0.310 71 F C -0.110 175.651 175.800 -0.065 0.000 1.085 71 F CA -1.412 56.559 58.000 -0.049 0.000 0.945 71 F CB 1.193 40.177 39.000 -0.027 0.000 1.298 71 F HN 0.256 nan 8.300 nan 0.000 0.455 72 I N 1.525 122.168 120.570 0.122 0.000 2.588 72 I HA 0.020 4.190 4.170 -0.000 0.000 0.283 72 I C 1.046 177.206 176.117 0.070 0.000 1.119 72 I CA 0.257 61.588 61.300 0.052 0.000 1.419 72 I CB 0.774 38.792 38.000 0.029 0.000 1.394 72 I HN 0.608 nan 8.210 nan 0.000 0.562 73 T N 4.573 119.147 114.554 0.033 0.000 2.779 73 T HA -0.014 4.336 4.350 -0.000 0.000 0.348 73 T C 1.288 175.998 174.700 0.018 0.000 1.090 73 T CA 0.781 62.894 62.100 0.022 0.000 1.111 73 T CB 0.470 69.343 68.868 0.009 0.000 1.026 73 T HN 0.872 nan 8.240 nan 0.000 0.547 74 G N 1.867 110.671 108.800 0.007 0.000 2.796 74 G HA2 0.046 4.006 3.960 -0.000 0.000 0.210 74 G HA3 0.046 4.006 3.960 -0.000 0.000 0.210 74 G C 0.581 175.482 174.900 0.001 0.000 1.146 74 G CA -0.351 44.750 45.100 0.002 0.000 0.779 74 G HN 0.772 nan 8.290 nan 0.000 0.535 75 N N 1.427 120.128 118.700 0.001 0.000 3.298 75 N HA 0.057 4.797 4.740 -0.000 0.000 0.292 75 N C 1.005 176.516 175.510 0.002 0.000 1.271 75 N CA 0.015 53.066 53.050 0.001 0.000 1.184 75 N CB 1.005 39.492 38.487 0.000 0.000 1.452 75 N HN -0.019 nan 8.380 nan 0.000 0.534 76 T N 0.300 114.855 114.554 0.002 0.000 2.881 76 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 76 T C 1.724 176.425 174.700 0.001 0.000 1.068 76 T CA 1.404 63.505 62.100 0.002 0.000 1.131 76 T CB 0.092 68.962 68.868 0.004 0.000 0.871 76 T HN 0.490 nan 8.240 nan 0.000 0.479 77 A N -0.118 122.703 122.820 0.001 0.000 2.172 77 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 77 A C 2.505 180.089 177.584 0.000 0.000 1.154 77 A CA 1.784 53.821 52.037 0.000 0.000 0.701 77 A CB -0.688 18.312 19.000 0.000 0.000 0.789 77 A HN 0.527 nan 8.150 nan 0.000 0.465 78 S N -1.002 114.699 115.700 0.000 0.000 2.421 78 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 78 S C 1.847 176.447 174.600 0.000 0.000 1.035 78 S CA 1.067 59.267 58.200 0.001 0.000 0.953 78 S CB -0.323 62.878 63.200 0.001 0.000 0.810 78 S HN 0.266 nan 8.310 nan 0.000 0.497 79 V N 2.537 122.451 119.914 0.000 0.000 2.255 79 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 79 V C 2.495 178.588 176.094 -0.001 0.000 1.051 79 V CA 1.978 64.277 62.300 -0.001 0.000 1.018 79 V CB -0.670 31.152 31.823 -0.002 0.000 0.641 79 V HN 0.456 nan 8.190 nan 0.000 0.445 80 K N 0.226 120.625 120.400 -0.001 0.000 2.063 80 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 80 K C 1.838 178.437 176.600 -0.001 0.000 1.048 80 K CA 1.632 57.918 56.287 -0.001 0.000 0.928 80 K CB -0.290 32.210 32.500 -0.000 0.000 0.713 80 K HN 0.512 nan 8.250 nan 0.000 0.442 81 N N -0.029 118.671 118.700 -0.001 0.000 2.412 81 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 81 N C 1.312 176.822 175.510 -0.001 0.000 1.101 81 N CA 0.331 53.381 53.050 -0.000 0.000 0.881 81 N CB 0.510 38.996 38.487 -0.000 0.000 0.969 81 N HN 0.022 nan 8.380 nan 0.000 0.459 82 S N 0.671 116.371 115.700 -0.001 0.000 2.486 82 S HA 0.034 4.504 4.470 -0.000 0.000 0.220 82 S C 1.597 176.196 174.600 -0.002 0.000 1.011 82 S CA 0.256 58.455 58.200 -0.001 0.000 0.921 82 S CB 0.115 63.315 63.200 -0.000 0.000 0.785 82 S HN 0.326 nan 8.310 nan 0.000 0.517 83 N N 1.140 119.838 118.700 -0.002 0.000 2.109 83 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 83 N C 1.852 177.361 175.510 -0.003 0.000 1.034 83 N CA 1.354 54.403 53.050 -0.003 0.000 0.846 83 N CB -0.126 38.359 38.487 -0.003 0.000 1.010 83 N HN 0.351 nan 8.380 nan 0.000 0.425 84 Q N -0.567 119.231 119.800 -0.002 0.000 2.226 84 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 84 Q C 0.923 176.922 176.000 -0.002 0.000 0.975 84 Q CA 0.901 56.703 55.803 -0.002 0.000 0.866 84 Q CB -0.007 28.730 28.738 -0.001 0.000 0.915 84 Q HN 0.479 nan 8.270 nan 0.000 0.440 85 N N 0.175 118.873 118.700 -0.002 0.000 2.376 85 N HA -0.067 4.673 4.740 -0.000 0.000 0.177 85 N C 1.407 176.916 175.510 -0.002 0.000 1.024 85 N CA 0.581 53.630 53.050 -0.002 0.000 0.893 85 N CB -0.099 38.387 38.487 -0.001 0.000 0.980 85 N HN 0.189 nan 8.380 nan 0.000 0.439 86 R N 0.451 120.949 120.500 -0.003 0.000 2.075 86 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 86 R C 1.512 177.809 176.300 -0.004 0.000 1.126 86 R CA 0.845 56.942 56.100 -0.004 0.000 0.963 86 R CB -0.131 30.166 30.300 -0.005 0.000 0.858 86 R HN -0.005 nan 8.270 nan 0.000 0.435 87 L N 0.981 122.202 121.223 -0.004 0.000 2.017 87 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 87 L C 2.291 179.159 176.870 -0.003 0.000 1.073 87 L CA 1.538 56.376 54.840 -0.004 0.000 0.745 87 L CB -0.622 41.435 42.059 -0.003 0.000 0.894 87 L HN 0.219 nan 8.230 nan 0.000 0.432 88 L N -1.274 119.948 121.223 -0.003 0.000 2.191 88 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 88 L C 2.544 179.412 176.870 -0.002 0.000 1.103 88 L CA 0.992 55.831 54.840 -0.002 0.000 0.769 88 L CB -0.656 41.402 42.059 -0.002 0.000 0.908 88 L HN 0.279 nan 8.230 nan 0.000 0.438 89 A N -0.148 122.670 122.820 -0.003 0.000 1.872 89 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 89 A C 1.924 179.506 177.584 -0.003 0.000 1.187 89 A CA 1.753 53.788 52.037 -0.003 0.000 0.614 89 A CB -0.465 18.533 19.000 -0.003 0.000 0.826 89 A HN 0.318 nan 8.150 nan 0.000 0.442 90 D N -0.302 120.096 120.400 -0.004 0.000 2.178 90 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 90 D C 1.808 178.106 176.300 -0.003 0.000 0.980 90 D CA 1.203 55.200 54.000 -0.004 0.000 0.842 90 D CB -0.411 40.386 40.800 -0.005 0.000 0.948 90 D HN 0.363 nan 8.370 nan 0.000 0.472 91 L N 1.141 122.362 121.223 -0.003 0.000 1.994 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 91 L C 2.238 179.106 176.870 -0.002 0.000 1.071 91 L CA 2.087 56.925 54.840 -0.002 0.000 0.745 91 L CB -0.816 41.242 42.059 -0.002 0.000 0.892 91 L HN 0.048 nan 8.230 nan 0.000 0.431 92 S N -1.410 114.289 115.700 -0.002 0.000 2.382 92 S HA -0.285 4.184 4.470 -0.000 0.000 0.228 92 S C 1.992 176.591 174.600 -0.002 0.000 1.027 92 S CA 1.252 59.451 58.200 -0.002 0.000 0.991 92 S CB -0.839 62.360 63.200 -0.002 0.000 0.823 92 S HN 0.685 nan 8.310 nan 0.000 0.469 93 Q N 0.557 120.356 119.800 -0.002 0.000 2.084 93 Q HA -0.080 4.259 4.340 -0.000 0.000 0.202 93 Q C 2.207 178.205 176.000 -0.002 0.000 0.978 93 Q CA 1.642 57.443 55.803 -0.002 0.000 0.844 93 Q CB -0.255 28.482 28.738 -0.003 0.000 0.898 93 Q HN 0.489 nan 8.270 nan 0.000 0.426 94 V N 0.682 120.594 119.914 -0.002 0.000 2.323 94 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 94 V C 2.226 178.318 176.094 -0.002 0.000 1.041 94 V CA 1.397 63.696 62.300 -0.002 0.000 1.025 94 V CB -0.278 31.543 31.823 -0.003 0.000 0.656 94 V HN 0.392 nan 8.190 nan 0.000 0.451 95 I N 0.054 120.623 120.570 -0.002 0.000 2.264 95 I HA -0.266 3.903 4.170 -0.000 0.000 0.248 95 I C 2.612 178.728 176.117 -0.001 0.000 1.111 95 I CA 1.388 62.687 61.300 -0.002 0.000 1.382 95 I CB -0.666 37.333 38.000 -0.001 0.000 1.060 95 I HN 0.378 nan 8.210 nan 0.000 0.418 96 A N 0.620 123.439 122.820 -0.002 0.000 1.837 96 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 96 A C 2.295 179.878 177.584 -0.001 0.000 1.210 96 A CA 2.213 54.249 52.037 -0.001 0.000 0.632 96 A CB -0.934 18.065 19.000 -0.002 0.000 0.843 96 A HN 0.475 nan 8.150 nan 0.000 0.448 97 E N -0.580 119.619 120.200 -0.002 0.000 2.265 97 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 97 E C 1.924 178.524 176.600 -0.001 0.000 0.996 97 E CA 0.662 57.061 56.400 -0.002 0.000 0.832 97 E CB -0.185 29.514 29.700 -0.002 0.000 0.756 97 E HN 0.627 nan 8.360 nan 0.000 0.491 98 L N 0.801 122.023 121.223 -0.001 0.000 2.005 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 98 L C 2.591 179.460 176.870 -0.001 0.000 1.072 98 L CA 1.305 56.144 54.840 -0.001 0.000 0.744 98 L CB -0.461 41.597 42.059 -0.001 0.000 0.895 98 L HN 0.325 nan 8.230 nan 0.000 0.433 99 I N -2.460 118.109 120.570 -0.001 0.000 2.567 99 I HA -0.249 3.921 4.170 -0.000 0.000 0.257 99 I C 2.351 178.467 176.117 -0.001 0.000 1.184 99 I CA 1.339 62.639 61.300 -0.001 0.000 1.451 99 I CB -0.572 37.428 38.000 -0.001 0.000 1.089 99 I HN 0.221 nan 8.210 nan 0.000 0.441 100 K N 1.644 122.044 120.400 -0.001 0.000 2.439 100 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 100 K C 0.396 176.995 176.600 -0.001 0.000 1.041 100 K CA 1.075 57.361 56.287 -0.001 0.000 0.970 100 K CB 0.208 32.708 32.500 -0.001 0.000 0.773 100 K HN 0.414 nan 8.250 nan 0.000 0.479 101 S N -0.484 115.215 115.700 -0.001 0.000 2.941 101 S HA 0.252 4.722 4.470 -0.000 0.000 0.248 101 S C -0.206 174.394 174.600 -0.001 0.000 0.962 101 S CA -0.516 57.684 58.200 -0.001 0.000 1.092 101 S CB 1.666 64.865 63.200 -0.001 0.000 1.113 101 S HN 0.278 nan 8.310 nan 0.000 0.512 102 G N 1.121 109.920 108.800 -0.001 0.000 4.632 102 G HA2 0.418 4.378 3.960 -0.000 0.000 0.244 102 G HA3 0.418 4.378 3.960 -0.000 0.000 0.244 102 G C -0.293 174.606 174.900 -0.001 0.000 1.070 102 G CA -0.340 44.759 45.100 -0.001 0.000 0.791 102 G HN 0.279 nan 8.290 nan 0.000 0.544 103 V N 1.633 121.546 119.914 -0.001 0.000 2.509 103 V HA 0.005 4.125 4.120 -0.000 0.000 0.297 103 V C 1.019 177.113 176.094 -0.001 0.000 1.014 103 V CA 0.088 62.387 62.300 -0.001 0.000 1.127 103 V CB 0.126 31.949 31.823 -0.001 0.000 0.925 103 V HN 0.455 nan 8.190 nan 0.000 0.480 104 K N 3.982 124.382 120.400 -0.001 0.000 2.559 104 K HA -0.009 4.311 4.320 -0.000 0.000 0.279 104 K C 1.481 178.081 176.600 -0.001 0.000 0.967 104 K CA 0.575 56.861 56.287 -0.001 0.000 1.000 104 K CB 0.321 32.821 32.500 -0.001 0.000 0.890 104 K HN 0.873 nan 8.250 nan 0.000 0.501 105 G N 1.825 110.625 108.800 -0.001 0.000 2.402 105 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 105 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 105 G C 1.198 176.098 174.900 -0.001 0.000 1.162 105 G CA 0.395 45.495 45.100 -0.001 0.000 0.777 105 G HN 0.793 nan 8.290 nan 0.000 0.539 106 E N -0.153 120.047 120.200 -0.001 0.000 2.347 106 E HA -0.018 4.332 4.350 -0.000 0.000 0.196 106 E C 2.415 179.015 176.600 -0.001 0.000 1.008 106 E CA 0.103 56.502 56.400 -0.001 0.000 0.852 106 E CB -0.006 29.693 29.700 -0.000 0.000 0.783 106 E HN 0.333 nan 8.360 nan 0.000 0.505 107 R N 0.203 120.703 120.500 -0.001 0.000 2.112 107 R HA 0.064 4.404 4.340 -0.000 0.000 0.216 107 R C 2.325 178.624 176.300 -0.001 0.000 1.080 107 R CA 0.165 56.265 56.100 -0.001 0.000 0.996 107 R CB 0.014 30.314 30.300 -0.001 0.000 0.902 107 R HN 0.212 nan 8.270 nan 0.000 0.449 108 I N 1.400 121.970 120.570 -0.001 0.000 2.185 108 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 108 I C 2.102 178.218 176.117 -0.001 0.000 1.088 108 I CA 1.660 62.959 61.300 -0.001 0.000 1.347 108 I CB -0.199 37.800 38.000 -0.001 0.000 1.041 108 I HN 0.192 nan 8.210 nan 0.000 0.415 109 K N 0.267 120.667 120.400 -0.001 0.000 2.057 109 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 109 K C 2.183 178.782 176.600 -0.001 0.000 1.049 109 K CA 1.029 57.315 56.287 -0.001 0.000 0.931 109 K CB -0.110 32.390 32.500 -0.001 0.000 0.714 109 K HN 0.102 nan 8.250 nan 0.000 0.440 110 K N 1.187 121.587 120.400 -0.001 0.000 2.057 110 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 110 K C 2.044 178.643 176.600 -0.001 0.000 1.049 110 K CA 1.123 57.410 56.287 -0.001 0.000 0.931 110 K CB -0.346 32.154 32.500 -0.001 0.000 0.714 110 K HN 0.174 nan 8.250 nan 0.000 0.440 111 I N 0.193 120.763 120.570 -0.001 0.000 2.113 111 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 111 I C 2.247 178.363 176.117 -0.001 0.000 1.070 111 I CA 0.970 62.269 61.300 -0.001 0.000 1.332 111 I CB -0.403 37.597 38.000 -0.001 0.000 1.044 111 I HN -0.161 nan 8.210 nan 0.000 0.402 112 V N 1.354 121.268 119.914 -0.001 0.000 2.380 112 V HA -0.315 3.804 4.120 -0.000 0.000 0.251 112 V C 2.080 178.173 176.094 -0.001 0.000 1.063 112 V CA 2.224 64.523 62.300 -0.001 0.000 1.055 112 V CB -0.932 30.890 31.823 -0.001 0.000 0.657 112 V HN 0.453 nan 8.190 nan 0.000 0.455 113 N N 0.023 118.723 118.700 -0.001 0.000 2.188 113 N HA -0.127 4.612 4.740 -0.000 0.000 0.184 113 N C 1.516 177.026 175.510 -0.001 0.000 1.018 113 N CA 1.382 54.432 53.050 -0.001 0.000 0.858 113 N CB -0.387 38.100 38.487 -0.000 0.000 0.989 113 N HN 0.467 nan 8.380 nan 0.000 0.426 114 D N 0.538 120.938 120.400 -0.001 0.000 2.097 114 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 114 D C 2.037 178.337 176.300 -0.001 0.000 0.989 114 D CA 0.608 54.607 54.000 -0.001 0.000 0.827 114 D CB -0.329 40.471 40.800 -0.001 0.000 0.966 114 D HN 0.242 nan 8.370 nan 0.000 0.456 115 I N 0.608 121.177 120.570 -0.001 0.000 2.151 115 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 115 I C 2.351 178.468 176.117 -0.001 0.000 1.080 115 I CA 0.930 62.229 61.300 -0.001 0.000 1.339 115 I CB -0.193 37.806 38.000 -0.001 0.000 1.039 115 I HN 0.002 nan 8.210 nan 0.000 0.409 116 L N 0.121 121.343 121.223 -0.001 0.000 2.217 116 L HA -0.063 4.276 4.340 -0.000 0.000 0.211 116 L C 2.593 179.462 176.870 -0.000 0.000 1.107 116 L CA 1.072 55.912 54.840 -0.001 0.000 0.783 116 L CB -0.891 41.168 42.059 -0.001 0.000 0.919 116 L HN 0.308 nan 8.230 nan 0.000 0.442 117 G N -0.218 108.582 108.800 -0.000 0.000 2.443 117 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.219 117 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.219 117 G C 1.552 176.452 174.900 -0.000 0.000 1.131 117 G CA 0.681 45.780 45.100 -0.000 0.000 0.775 117 G HN 0.465 nan 8.290 nan 0.000 0.547 118 G N 1.438 110.238 108.800 -0.000 0.000 2.511 118 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 118 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 118 G C 1.872 176.772 174.900 -0.000 0.000 1.218 118 G CA 1.192 46.292 45.100 -0.000 0.000 0.788 118 G HN 0.324 nan 8.290 nan 0.000 0.560 119 K N 0.938 121.338 120.400 -0.000 0.000 2.063 119 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 119 K C 2.144 178.744 176.600 -0.000 0.000 1.048 119 K CA 1.254 57.540 56.287 -0.000 0.000 0.928 119 K CB -1.024 31.476 32.500 -0.000 0.000 0.713 119 K HN 0.350 nan 8.250 nan 0.000 0.442 120 N N 1.399 120.099 118.700 -0.000 0.000 2.037 120 N HA -0.198 4.541 4.740 -0.000 0.000 0.196 120 N C 1.591 177.101 175.510 -0.000 0.000 1.034 120 N CA 2.267 55.317 53.050 -0.000 0.000 0.861 120 N CB -0.427 38.060 38.487 -0.000 0.000 1.039 120 N HN 0.218 nan 8.380 nan 0.000 0.427 121 A N 0.345 123.165 122.820 -0.000 0.000 1.972 121 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 121 A C 1.162 178.746 177.584 0.000 0.000 1.169 121 A CA 0.852 52.889 52.037 -0.000 0.000 0.635 121 A CB -0.603 18.397 19.000 -0.000 0.000 0.810 121 A HN 0.594 nan 8.150 nan 0.000 0.446 122 E N 0.000 120.200 120.200 0.000 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.400 56.400 0.000 0.000 0.976 122 E CB 0.000 29.700 29.700 0.000 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440